N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C41H49N5O5 — CID 78132835

About N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132835) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132835
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCC3COc4ccccc43)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C41H49N5O5/c1-4-6-20-44(21-7-5-2)41(50)36-22-28(3)46(43-36)37-18-17-32(42-39(48)19-16-31-27-51-38-15-11-10-14-34(31)38)24-35(37)40(49)45-25-30-13-9-8-12-29(30)23-33(45)26-47/h8-15,17-18,22,24,31,33,47H,4-7,16,19-21,23,25-27H2,1-3H3,(H,42,48)
• InChIKey: OCCJVXYYNNFOMK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132835) is N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCC3COc4ccccc43)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is OCCJVXYYNNFOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-4-6-20-44(21-7-5-2)41(50)36-22-28(3)46(43-36)37-18-17-32(42-39(48)19-16-31-27-51-38-15-11-10-14-34(31)38)24-35(37)40(49)45-25-30-13-9-8-12-29(30)23-33(45)26-47/h8-15,17-18,22,24,31,33,47H,4-7,16,19-21,23,25-27H2,1-3H3,(H,42,48).

What are the key properties of N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 691.87 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).