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

C39H48N4O6 — CID 71611779

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611779) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71611779
• Molecular Formula: C39H48N4O6
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.36
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C39H48N4O6/c1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44/h11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3/t31-/m0/s1
• InChIKey: DTVGWYSODHRZHC-HKBQPEDESA-N
• XLogP: 6.48
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71611779) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

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

The InChIKey is DTVGWYSODHRZHC-HKBQPEDESA-N. The full InChI is InChI=1S/C39H48N4O6/c1-7-9-17-41(18-10-8-2)39(46)33-19-26(3)43(40-33)34-16-15-28(30-22-35(47-4)37(49-6)36(23-30)48-5)21-32(34)38(45)42-24-29-14-12-11-13-27(29)20-31(42)25-44/h11-16,19,21-23,31,44H,7-10,17-18,20,24-25H2,1-6H3/t31-/m0/s1.

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 668.84 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3,4,5-trimethoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).