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

C40H49N5O6 — CID 123578393

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

N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123578393) has the molecular formula C40H49N5O6 and a molecular weight of 695.86 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]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-(3,4-dimethoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123578393
• Molecular Formula: C40H49N5O6
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.37
• IUPAC Name: N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]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)Cc3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C40H49N5O6/c1-6-8-18-43(19-9-7-2)40(49)34-20-27(3)45(42-34)35-16-15-31(41-38(47)22-28-14-17-36(50-4)37(21-28)51-5)24-33(35)39(48)44-25-30-13-11-10-12-29(30)23-32(44)26-46/h10-17,20-21,24,32,46H,6-9,18-19,22-23,25-26H2,1-5H3,(H,41,47)
• InChIKey: YBAJIPWPMNIMDL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]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-(3,4-dimethoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123578393) is N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]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-(3,4-dimethoxyphenyl)acetyl]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-(3,4-dimethoxyphenyl)acetyl]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)Cc3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is YBAJIPWPMNIMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O6/c1-6-8-18-43(19-9-7-2)40(49)34-20-27(3)45(42-34)35-16-15-31(41-38(47)22-28-14-17-36(50-4)37(21-28)51-5)24-33(35)39(48)44-25-30-13-11-10-12-29(30)23-32(44)26-46/h10-17,20-21,24,32,46H,6-9,18-19,22-23,25-26H2,1-5H3,(H,41,47).

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

N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 695.86 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123578393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).