A1BME
6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one
| Created: | 2024-12-19 |
| Last modified: | 2025-04-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 1 |
| Bond Count | 68 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | 6-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-8-(oxan-4-yl)-1,3,4,8-tetrahydropyrido[3,4-c][1,6]naphthyridin-9(2H)-one |
| Systematic Name (OpenEye OEToolkits) | 6-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxan-4-yl)-1,2,3,4-tetrahydropyrido[4,3-c][2,7]naphthyridin-9-one |
| Formula | C26 H29 F3 N4 O2 |
| Molecular Weight | 486.529 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C2=CC(=O)N(C=C12)C1CCOCC1 |
| SMILES | CACTVS | 3.385 | C[CH](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C4=CC(=O)N(C=C42)C5CCOCC5 |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](NC1=NC2=C(CNCC2)C3=CC(=O)N(C=C13)C4CCOCC4)c5cccc(c5C)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C4=CC(=O)N(C=C42)C5CCOCC5 |
| InChI | InChI | 1.06 | InChI=1S/C26H29F3N4O2/c1-15-18(4-3-5-22(15)26(27,28)29)16(2)31-25-21-14-33(17-7-10-35-11-8-17)24(34)12-19(21)20-13-30-9-6-23(20)32-25/h3-5,12,14,16-17,30H,6-11,13H2,1-2H3,(H,31,32)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | ALSMRGTYWDRDTI-MRXNPFEDSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172908746 |
