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

C38H46N4O4 — CID 71611361

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611361) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71611361
• Molecular Formula: C38H46N4O4
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.35
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C38H46N4O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(41)25-43/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3/t32-/m0/s1
• InChIKey: PKNZVIZPSNEQRF-YTTGMZPUSA-N
• XLogP: 6.77
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71611361) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(C)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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is PKNZVIZPSNEQRF-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-6-8-18-40(19-9-7-2)38(45)34-21-27(4)42(39-34)35-16-14-30(29-15-17-36(46-5)26(3)20-29)23-33(35)37(44)41-24-31-13-11-10-12-28(31)22-32(41)25-43/h10-17,20-21,23,32,43H,6-9,18-19,22,24-25H2,1-5H3/t32-/m0/s1.

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).