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

C39H48N4O4 — CID 71611636

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611636) has the molecular formula C39H48N4O4 and a molecular weight of 636.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71611636
• Molecular Formula: C39H48N4O4
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.37
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC(C)C)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C39H48N4O4/c1-6-8-20-41(21-9-7-2)39(46)36-22-28(5)43(40-36)37-19-16-31(29-14-17-34(18-15-29)47-27(3)4)24-35(37)38(45)42-25-32-13-11-10-12-30(32)23-33(42)26-44/h10-19,22,24,27,33,44H,6-9,20-21,23,25-26H2,1-5H3/t33-/m0/s1
• InChIKey: SGILZHXUJSKKRA-XIFFEERXSA-N
• XLogP: 7.24
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	7.24
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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71611636) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC(C)C)cc3)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-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is SGILZHXUJSKKRA-XIFFEERXSA-N. The full InChI is InChI=1S/C39H48N4O4/c1-6-8-20-41(21-9-7-2)39(46)36-22-28(5)43(40-36)37-19-16-31(29-14-17-34(18-15-29)47-27(3)4)24-35(37)38(45)42-25-32-13-11-10-12-30(32)23-33(42)26-44/h10-19,22,24,27,33,44H,6-9,20-21,23,25-26H2,1-5H3/t33-/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-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 636.84 g/mol, XLogP of 7.24, 13 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-propan-2-yloxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).