1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone

C31H31Cl2N7O2 — CID 118012531

About 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone

1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118012531) has the molecular formula C31H31Cl2N7O2 and a molecular weight of 604.54 g/mol. Its IUPAC name is 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone
• PubChem CID: 118012531
• Molecular Formula: C31H31Cl2N7O2
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.19
• IUPAC Name: 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(O)(c2cc(C)c3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cnnn2C)CC1
• InChI: InChI=1S/C31H31Cl2N7O2/c1-19-15-23(31(42,27-18-34-37-38(27)3)22-9-13-39(14-10-22)20(2)41)17-25-28(32)26(30(33)36-29(19)25)16-21-5-7-24(8-6-21)40-12-4-11-35-40/h4-8,11-12,15,17-18,22,42H,9-10,13-14,16H2,1-3H3
• InChIKey: IVLZXDUYCAIKSK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 101.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 118012531) is 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2cc(C)c3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cnnn2C)CC1.

What is the InChIKey of 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?

The InChIKey is IVLZXDUYCAIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7O2/c1-19-15-23(31(42,27-18-34-37-38(27)3)22-9-13-39(14-10-22)20(2)41)17-25-28(32)26(30(33)36-29(19)25)16-21-5-7-24(8-6-21)40-12-4-11-35-40/h4-8,11-12,15,17-18,22,42H,9-10,13-14,16H2,1-3H3.

What are the key properties of 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone?

1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 604.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118012531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).