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

C38H45N5O5 — CID 78132790

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

benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (PubChem CID 78132790) has the molecular formula C38H45N5O5 and a molecular weight of 651.81 g/mol. Its IUPAC name is benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
• PubChem CID: 78132790
• Molecular Formula: C38H45N5O5
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.34
• IUPAC Name: benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)OCc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H45N5O5/c1-4-6-19-41(20-7-5-2)37(46)34-21-27(3)43(40-34)35-18-17-31(39-38(47)48-26-28-13-9-8-10-14-28)23-33(35)36(45)42-24-30-16-12-11-15-29(30)22-32(42)25-44/h8-18,21,23,32,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,47)
• InChIKey: MDXZLYDAUMMGHJ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (CID 78132790) is benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)OCc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is MDXZLYDAUMMGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O5/c1-4-6-19-41(20-7-5-2)37(46)34-21-27(3)43(40-34)35-18-17-31(39-38(47)48-26-28-13-9-8-10-14-28)23-33(35)36(45)42-24-30-16-12-11-15-29(30)22-32(42)25-44/h8-18,21,23,32,44H,4-7,19-20,22,24-26H2,1-3H3,(H,39,47).

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

benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate has a molecular weight of 651.81 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is sourced from PubChem (CID 78132790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).