1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C42H50N6O5 — CID 78132945

About 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 78132945) has the molecular formula C42H50N6O5 and a molecular weight of 718.90 g/mol. Its IUPAC name is 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132945
• Molecular Formula: C42H50N6O5
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.38
• IUPAC Name: 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C42H50N6O5/c1-4-6-19-45(20-7-5-2)42(53)37-21-29(3)48(44-37)38-18-17-34(43-40(51)33-23-39(50)46(26-33)25-30-13-9-8-10-14-30)24-36(38)41(52)47-27-32-16-12-11-15-31(32)22-35(47)28-49/h8-18,21,24,33,35,49H,4-7,19-20,22-23,25-28H2,1-3H3,(H,43,51)
• InChIKey: POFRLRBGQGZWIB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 78132945) is 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

The InChIKey is POFRLRBGQGZWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O5/c1-4-6-19-45(20-7-5-2)42(53)37-21-29(3)48(44-37)38-18-17-34(43-40(51)33-23-39(50)46(26-33)25-30-13-9-8-10-14-30)24-36(38)41(52)47-27-32-16-12-11-15-31(32)22-35(47)28-49/h8-18,21,24,33,35,49H,4-7,19-20,22-23,25-28H2,1-3H3,(H,43,51).

What are the key properties of 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?

1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 718.90 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).