5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide

C41H50N4O4S — CID 121453706

About 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide

5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 121453706) has the molecular formula C41H50N4O4S and a molecular weight of 694.94 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 121453706
• Molecular Formula: C41H50N4O4S
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.36
• IUPAC Name: 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(S(=O)(=O)c2ccccc2)CC3)n(C)c1C
• InChI: InChI=1S/C41H50N4O4S/c1-6-8-20-43(21-9-7-2)40(46)36-26-39(42(5)30(36)4)37-24-32-19-22-44(50(48,49)35-17-11-10-12-18-35)27-34(32)25-38(37)41(47)45-28-33-16-14-13-15-31(33)23-29(45)3/h10-18,24-26,29H,6-9,19-23,27-28H2,1-5H3/t29-/m1/s1
• InChIKey: QVQUINYGURUDBH-GDLZYMKVSA-N
• XLogP: 7.38
• TPSA: 82.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide (CID 121453706) is 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(S(=O)(=O)c2ccccc2)CC3)n(C)c1C.

What is the InChIKey of 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is QVQUINYGURUDBH-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H50N4O4S/c1-6-8-20-43(21-9-7-2)40(46)36-26-39(42(5)30(36)4)37-24-32-19-22-44(50(48,49)35-17-11-10-12-18-35)27-34(32)25-38(37)41(47)45-28-33-16-14-13-15-31(33)23-29(45)3/h10-18,24-26,29H,6-9,19-23,27-28H2,1-5H3/t29-/m1/s1.

What are the key properties of 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide?

5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 694.94 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-dibutyl-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 121453706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).