N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide

C45H48N6O4 — CID 78132949

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide (PubChem CID 78132949) has the molecular formula C45H48N6O4 and a molecular weight of 736.92 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide
• PubChem CID: 78132949
• Molecular Formula: C45H48N6O4
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.37
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3[nH]c4ccccc4c3-c3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C45H48N6O4/c1-4-6-23-49(24-7-5-2)45(55)39-25-30(3)51(48-39)40-22-21-34(27-37(40)44(54)50-28-33-18-12-11-17-32(33)26-35(50)29-52)46-43(53)42-41(31-15-9-8-10-16-31)36-19-13-14-20-38(36)47-42/h8-22,25,27,35,47,52H,4-7,23-24,26,28-29H2,1-3H3,(H,46,53)
• InChIKey: ZVYBGTKLIOLWKC-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide?

The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide (CID 78132949) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3[nH]c4ccccc4c3-c3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide?

The InChIKey is ZVYBGTKLIOLWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O4/c1-4-6-23-49(24-7-5-2)45(55)39-25-30(3)51(48-39)40-22-21-34(27-37(40)44(54)50-28-33-18-12-11-17-32(33)26-35(50)29-52)46-43(53)42-41(31-15-9-8-10-16-31)36-19-13-14-20-38(36)47-42/h8-22,25,27,35,47,52H,4-7,23-24,26,28-29H2,1-3H3,(H,46,53).

What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 736.92 g/mol, XLogP of 8.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 78132949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).