About (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide
(2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide (PubChem CID 71216646) has the molecular formula C23H27ClN6O2
and a molecular weight of 454.96 g/mol. Its IUPAC name is (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide.
Molecular Properties
| Compound Name | (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide |
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| PubChem CID | 71216646 |
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| Molecular Formula | C23H27ClN6O2 |
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| Molecular Weight | 454.96 g/mol |
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| Exact Mass | 454.19 |
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| IUPAC Name | (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide |
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| SMILES | Cn1cncc1-c1cc(CN[C@@H](CC(C)(C)O)C(N)=O)c2cc(CCC#N)c(Cl)cc2n1 |
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| InChI | InChI=1S/C23H27ClN6O2/c1-23(2,32)10-20(22(26)31)28-11-15-8-19(21-12-27-13-30(21)3)29-18-9-17(24)14(5-4-6-25)7-16(15)18/h7-9,12-13,20,28,32H,4-5,10-11H2,1-3H3,(H2,26,31)/t20-/m0/s1 |
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| InChIKey | OABGSYWEDDVNDG-FQEVSTJZSA-N |
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| XLogP | 2.85 |
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| TPSA | 129.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.96 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide (CID 71216646) is (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide is Cn1cncc1-c1cc(CN[C@@H](CC(C)(C)O)C(N)=O)c2cc(CCC#N)c(Cl)cc2n1.
What is the InChIKey of (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide?
The InChIKey is OABGSYWEDDVNDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-23(2,32)10-20(22(26)31)28-11-15-8-19(21-12-27-13-30(21)3)29-18-9-17(24)14(5-4-6-25)7-16(15)18/h7-9,12-13,20,28,32H,4-5,10-11H2,1-3H3,(H2,26,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide?
(2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide has a molecular weight of 454.96 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-chloro-6-(2-cyanoethyl)-2-(3-methylimidazol-4-yl)quinolin-4-yl]methylamino]-4-hydroxy-4-methylpentanamide is sourced from PubChem (CID 71216646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).