1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide

C38H45N5O4 — CID 123259286

About 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide

1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide (PubChem CID 123259286) has the molecular formula C38H45N5O4 and a molecular weight of 635.81 g/mol. Its IUPAC name is 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide
• PubChem CID: 123259286
• Molecular Formula: C38H45N5O4
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.35
• IUPAC Name: 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(OC)n(-c2ccc(-c3ccc(NC(C)=O)cc3)cc2C(=O)N2Cc3ccccc3CC2C)n1
• InChI: InChI=1S/C38H45N5O4/c1-6-8-20-41(21-9-7-2)38(46)34-24-36(47-5)43(40-34)35-19-16-30(28-14-17-32(18-15-28)39-27(4)44)23-33(35)37(45)42-25-31-13-11-10-12-29(31)22-26(42)3/h10-19,23-24,26H,6-9,20-22,25H2,1-5H3,(H,39,44)
• InChIKey: CFLIFZJKRAFFMD-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide?

The IUPAC name of 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide (CID 123259286) is 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide?

The canonical SMILES for 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(OC)n(-c2ccc(-c3ccc(NC(C)=O)cc3)cc2C(=O)N2Cc3ccccc3CC2C)n1.

What is the InChIKey of 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide?

The InChIKey is CFLIFZJKRAFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O4/c1-6-8-20-41(21-9-7-2)38(46)34-24-36(47-5)43(40-34)35-19-16-30(28-14-17-32(18-15-28)39-27(4)44)23-33(35)37(45)42-25-31-13-11-10-12-29(31)22-26(42)3/h10-19,23-24,26H,6-9,20-22,25H2,1-5H3,(H,39,44).

What are the key properties of 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide?

1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide has a molecular weight of 635.81 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-acetamidophenyl)-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-5-methoxypyrazole-3-carboxamide is sourced from PubChem (CID 123259286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).