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

C39H46N6O7 — CID 123496646

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

N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123496646) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123496646
• Molecular Formula: C39H46N6O7
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.34
• IUPAC Name: N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-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)c3cc(OC)cc(N=O)c3OC)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C39H46N6O7/c1-6-8-16-43(17-9-7-2)39(49)34-18-25(3)45(41-34)35-15-14-28(40-37(47)32-21-30(51-4)22-33(42-50)36(32)52-5)20-31(35)38(48)44-23-27-13-11-10-12-26(27)19-29(44)24-46/h10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47)
• InChIKey: LZYBFIUYDUTSLT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 155.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123496646) is N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-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-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-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)c3cc(OC)cc(N=O)c3OC)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is LZYBFIUYDUTSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O7/c1-6-8-16-43(17-9-7-2)39(49)34-18-25(3)45(41-34)35-15-14-28(40-37(47)32-21-30(51-4)22-33(42-50)36(32)52-5)20-31(35)38(48)44-23-27-13-11-10-12-26(27)19-29(44)24-46/h10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47).

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

N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 710.83 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrosobenzoyl)amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123496646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).