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

C40H48N8O4 — CID 78132948

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

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 78132948) has the molecular formula C40H48N8O4 and a molecular weight of 704.88 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]-1-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide
• PubChem CID: 78132948
• Molecular Formula: C40H48N8O4
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.38
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc4c(c3)nnn4C(C)C)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C40H48N8O4/c1-6-8-18-45(19-9-7-2)40(52)35-20-27(5)48(43-35)36-17-15-31(41-38(50)29-14-16-37-34(22-29)42-44-47(37)26(3)4)23-33(36)39(51)46-24-30-13-11-10-12-28(30)21-32(46)25-49/h10-17,20,22-23,26,32,49H,6-9,18-19,21,24-25H2,1-5H3,(H,41,50)
• InChIKey: RNFAIODYFGTROU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 138.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-1-propan-2-ylbenzotriazole-5-carboxamide?

The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide (CID 78132948) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-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]-1-propan-2-ylbenzotriazole-5-carboxamide?

The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc4c(c3)nnn4C(C)C)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]-1-propan-2-ylbenzotriazole-5-carboxamide?

The InChIKey is RNFAIODYFGTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O4/c1-6-8-18-45(19-9-7-2)40(52)35-20-27(5)48(43-35)36-17-15-31(41-38(50)29-14-16-37-34(22-29)42-44-47(37)26(3)4)23-33(36)39(51)46-24-30-13-11-10-12-28(30)21-32(46)25-49/h10-17,20,22-23,26,32,49H,6-9,18-19,21,24-25H2,1-5H3,(H,41,50).

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]-1-propan-2-ylbenzotriazole-5-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 704.88 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 78132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).