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

C38H46N4O5 — CID 71611499

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

N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611499) has the molecular formula C38H46N4O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71611499
• Molecular Formula: C38H46N4O5
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.35
• IUPAC Name: N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C38H46N4O5/c1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3/t31-/m0/s1
• InChIKey: HNBFSARPGWERBU-HKBQPEDESA-N
• XLogP: 6.47
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611499) is N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-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-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

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

The InChIKey is HNBFSARPGWERBU-HKBQPEDESA-N. The full InChI is InChI=1S/C38H46N4O5/c1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3/t31-/m0/s1.

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

N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 638.81 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).