3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide

C41H42N4O5S — CID 71060705

About 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide

3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide (PubChem CID 71060705) has the molecular formula C41H42N4O5S and a molecular weight of 702.88 g/mol. Its IUPAC name is 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
• PubChem CID: 71060705
• Molecular Formula: C41H42N4O5S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.29
• IUPAC Name: 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
• SMILES: CCCCc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)nc(C(N)=O)c1CCCC
• InChI: InChI=1S/C41H42N4O5S/c1-3-5-11-30-25-37(43-38(39(42)46)34(30)16-6-4-2)35-20-18-31(24-36(35)41(48)45-22-21-28-13-8-10-15-32(28)26-45)40(47)44-51(49,50)33-19-17-27-12-7-9-14-29(27)23-33/h7-10,12-15,17-20,23-25H,3-6,11,16,21-22,26H2,1-2H3,(H2,42,46)(H,44,47)
• InChIKey: MINDNJZCYVMWOO-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 139.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide (CID 71060705) is 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide is CCCCc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)nc(C(N)=O)c1CCCC.

What is the InChIKey of 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?

The InChIKey is MINDNJZCYVMWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O5S/c1-3-5-11-30-25-37(43-38(39(42)46)34(30)16-6-4-2)35-20-18-31(24-36(35)41(48)45-22-21-28-13-8-10-15-32(28)26-45)40(47)44-51(49,50)33-19-17-27-12-7-9-14-29(27)23-33/h7-10,12-15,17-20,23-25H,3-6,11,16,21-22,26H2,1-2H3,(H2,42,46)(H,44,47).

What are the key properties of 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?

3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 702.88 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 71060705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).