(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

C28H32ClN9O2 — CID 138805790

About (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 138805790) has the molecular formula C28H32ClN9O2 and a molecular weight of 562.08 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 138805790
• Molecular Formula: C28H32ClN9O2
• Molecular Weight: 562.08 g/mol
• Exact Mass: 561.24
• IUPAC Name: (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2cccn2)CC1
• InChI: InChI=1S/C28H32ClN9O2/c1-18-30-15-24(35(18)2)28(39,25-16-31-34-36(25)3)19-6-7-23-21(14-19)26(29)22(27(33-23)40-4)17-37-12-8-20(9-13-37)38-11-5-10-32-38/h5-7,10-11,14-16,20,39H,8-9,12-13,17H2,1-4H3/t28-/m0/s1
• InChIKey: YJSJWJBQIHVPRF-NDEPHWFRSA-N
• XLogP: 3.39
• TPSA: 111.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.08
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 138805790) is (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2cccn2)CC1.

What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is YJSJWJBQIHVPRF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32ClN9O2/c1-18-30-15-24(35(18)2)28(39,25-16-31-34-36(25)3)19-6-7-23-21(14-19)26(29)22(27(33-23)40-4)17-37-12-8-20(9-13-37)38-11-5-10-32-38/h5-7,10-11,14-16,20,39H,8-9,12-13,17H2,1-4H3/t28-/m0/s1.

What are the key properties of (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 562.08 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 138805790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).