1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide

C31H30ClN5O4 — CID 139353125

About 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide

1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide (PubChem CID 139353125) has the molecular formula C31H30ClN5O4 and a molecular weight of 572.07 g/mol. Its IUPAC name is 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide
• PubChem CID: 139353125
• Molecular Formula: C31H30ClN5O4
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide
• SMILES: COc1c(C(=O)N=O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2Cl)CCN(C2CCC2)C3)n1
• InChI: InChI=1S/C31H30ClN5O4/c1-19-6-3-9-24(26-10-5-11-27(34-26)37-31(40-2)25(16-33-37)30(38)35-39)29(19)41-18-21-13-12-20-17-36(22-7-4-8-22)15-14-23(20)28(21)32/h3,5-6,9-13,16,22H,4,7-8,14-15,17-18H2,1-2H3
• InChIKey: GNPQBTYKRLDYPT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 98.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide?

The IUPAC name of 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide (CID 139353125) is 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide.

What is the SMILES notation for 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide?

The canonical SMILES for 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide is COc1c(C(=O)N=O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2Cl)CCN(C2CCC2)C3)n1.

What is the InChIKey of 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide?

The InChIKey is GNPQBTYKRLDYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O4/c1-19-6-3-9-24(26-10-5-11-27(34-26)37-31(40-2)25(16-33-37)30(38)35-39)29(19)41-18-21-13-12-20-17-36(22-7-4-8-22)15-14-23(20)28(21)32/h3,5-6,9-13,16,22H,4,7-8,14-15,17-18H2,1-2H3.

What are the key properties of 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide?

1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide has a molecular weight of 572.07 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide is sourced from PubChem (CID 139353125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).