1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

C32H33ClN6O3 — CID 131953454

About 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 131953454) has the molecular formula C32H33ClN6O3 and a molecular weight of 585.11 g/mol. Its IUPAC name is 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
• PubChem CID: 131953454
• Molecular Formula: C32H33ClN6O3
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.23
• IUPAC Name: 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
• SMILES: COc1nc2ccc([C@@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1
• InChIKey: MAJOOHMQVBMIGI-JGCGQSQUSA-N
• XLogP: 4.90
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 131953454) is 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is COc1nc2ccc([C@@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?

The InChIKey is MAJOOHMQVBMIGI-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1.

What are the key properties of 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?

1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 585.11 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(R)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 131953454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).