N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C43H47N7O5 — CID 123878989

About N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123878989) has the molecular formula C43H47N7O5 and a molecular weight of 741.89 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123878989
• Molecular Formula: C43H47N7O5
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.36
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Nc3ccccc3N=O)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C43H47N7O5/c1-4-6-22-48(23-7-5-2)43(54)39-24-29(3)50(46-39)40-21-20-32(26-35(40)42(53)49-27-31-15-9-8-14-30(31)25-33(49)28-51)44-41(52)34-16-10-11-17-36(34)45-37-18-12-13-19-38(37)47-55/h8-21,24,26,33,45,51H,4-7,22-23,25,27-28H2,1-3H3,(H,44,52)
• InChIKey: QAMDBWBREQBQIZ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 149.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123878989) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Nc3ccccc3N=O)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is QAMDBWBREQBQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N7O5/c1-4-6-22-48(23-7-5-2)43(54)39-24-29(3)50(46-39)40-21-20-32(26-35(40)42(53)49-27-31-15-9-8-14-30(31)25-33(49)28-51)44-41(52)34-16-10-11-17-36(34)45-37-18-12-13-19-38(37)47-55/h8-21,24,26,33,45,51H,4-7,22-23,25,27-28H2,1-3H3,(H,44,52).

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 741.89 g/mol, XLogP of 8.18, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(2-nitrosoanilino)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123878989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).