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

C34H36N4O4S — CID 175232648

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

2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide (PubChem CID 175232648) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide
• PubChem CID: 175232648
• Molecular Formula: C34H36N4O4S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.25
• IUPAC Name: 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide
• SMILES: Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(S(=O)(=O)c2ccccc2)CC3)n(C(N)=O)c1C
• InChI: InChI=1S/C34H36N4O4S/c1-21-16-25-10-8-9-11-27(25)20-37(21)33(39)31-18-28-19-36(43(41,42)29-12-6-5-7-13-29)15-14-26(28)17-30(31)32-23(3)22(2)24(4)38(32)34(35)40/h5-13,17-18,21H,14-16,19-20H2,1-4H3,(H2,35,40)/t21-/m1/s1
• InChIKey: NPEWCGOOQZJIDC-OAQYLSRUSA-N
• XLogP: 5.34
• TPSA: 105.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide (CID 175232648) is 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide.

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

The canonical SMILES for 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide is Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(S(=O)(=O)c2ccccc2)CC3)n(C(N)=O)c1C.

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

The InChIKey is NPEWCGOOQZJIDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-21-16-25-10-8-9-11-27(25)20-37(21)33(39)31-18-28-19-36(43(41,42)29-12-6-5-7-13-29)15-14-26(28)17-30(31)32-23(3)22(2)24(4)38(32)34(35)40/h5-13,17-18,21H,14-16,19-20H2,1-4H3,(H2,35,40)/t21-/m1/s1.

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

2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(benzenesulfonyl)-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3,4,5-trimethylpyrrole-1-carboxamide is sourced from PubChem (CID 175232648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).