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

C43H50N6O5 — CID 123223022

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123223022) has the molecular formula C43H50N6O5 and a molecular weight of 730.91 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]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-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123223022
• Molecular Formula: C43H50N6O5
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.38
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)Nc3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C43H50N6O5/c1-4-6-23-47(24-7-5-2)42(52)38-25-30(3)49(46-38)39-22-21-33(27-36(39)41(51)48-28-32-16-12-11-15-31(32)26-34(48)29-50)44-43(53)45-37-19-13-14-20-40(37)54-35-17-9-8-10-18-35/h8-22,25,27,34,43-45,50,53H,4-7,23-24,26,28-29H2,1-3H3
• InChIKey: IPADMDRYAJBZNM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]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-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123223022) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]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-[[hydroxy-(2-phenoxyanilino)methyl]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-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)Nc3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is IPADMDRYAJBZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O5/c1-4-6-23-47(24-7-5-2)42(52)38-25-30(3)49(46-38)39-22-21-33(27-36(39)41(51)48-28-32-16-12-11-15-31(32)26-34(48)29-50)44-43(53)45-37-19-13-14-20-40(37)54-35-17-9-8-10-18-35/h8-22,25,27,34,43-45,50,53H,4-7,23-24,26,28-29H2,1-3H3.

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 730.91 g/mol, XLogP of 7.37, 16 rotatable bonds, 4 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-[[hydroxy-(2-phenoxyanilino)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123223022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).