4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide

C42H40N4O6S — CID 70696312

About 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide

4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 70696312) has the molecular formula C42H40N4O6S and a molecular weight of 728.87 g/mol. Its IUPAC name is 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide
• PubChem CID: 70696312
• Molecular Formula: C42H40N4O6S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.27
• IUPAC Name: 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide
• SMILES: CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(CO)nn1-c1ccccc1
• InChI: InChI=1S/C42H40N4O6S/c1-2-3-17-39-40(38(27-48)43-46(39)33-15-5-4-6-16-33)36-21-19-31(41(49)44-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)45-25-32-14-10-9-12-29(32)22-34(45)26-47/h4-16,18-21,23-24,34,47-48H,2-3,17,22,25-27H2,1H3,(H,44,49)/t34-/m0/s1
• InChIKey: UIOTZORIYDPUIO-UMSFTDKQSA-N
• XLogP: 6.21
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

The IUPAC name of 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide (CID 70696312) is 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide.

What is the SMILES notation for 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

The canonical SMILES for 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide is CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(CO)nn1-c1ccccc1.

What is the InChIKey of 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

The InChIKey is UIOTZORIYDPUIO-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H40N4O6S/c1-2-3-17-39-40(38(27-48)43-46(39)33-15-5-4-6-16-33)36-21-19-31(41(49)44-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)45-25-32-14-10-9-12-29(32)22-34(45)26-47/h4-16,18-21,23-24,34,47-48H,2-3,17,22,25-27H2,1H3,(H,44,49)/t34-/m0/s1.

What are the key properties of 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 728.87 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-butyl-3-(hydroxymethyl)-1-phenylpyrazol-4-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 70696312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).