3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid

C37H42N4O5 — CID 71582497

IUPAC3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H42N4O5/c1-4-6-17-39(18-7-5-2)36(44)33-19-25(3)41(38-33)34-16-15-28(26-13-10-14-29(20-26)37(45)46)22-32(34)35(43)40-23-30-12-9-8-11-27(30)21-31(40)24-42/h8-16,19-20,22,31,42H,4-7,17-18,21,23-24H2,1-3H3,(H,45,46)/t31-/m0/s1
InChIKeyKBTBYSUTFJYKCK-HKBQPEDESA-N
MW622.77 g/mol
LogP6.15
Rot. Bonds12

About 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid

3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid (PubChem CID 71582497) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid
PubChem CID71582497
Molecular FormulaC37H42N4O5
Molecular Weight622.77 g/mol
Exact Mass622.32
IUPAC Name3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H42N4O5/c1-4-6-17-39(18-7-5-2)36(44)33-19-25(3)41(38-33)34-16-15-28(26-13-10-14-29(20-26)37(45)46)22-32(34)35(43)40-23-30-12-9-8-11-27(30)21-31(40)24-42/h8-16,19-20,22,31,42H,4-7,17-18,21,23-24H2,1-3H3,(H,45,46)/t31-/m0/s1
InChIKeyKBTBYSUTFJYKCK-HKBQPEDESA-N
XLogP6.15
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid (CID 71582497) is 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid?
The InChIKey is KBTBYSUTFJYKCK-HKBQPEDESA-N. The full InChI is InChI=1S/C37H42N4O5/c1-4-6-17-39(18-7-5-2)36(44)33-19-25(3)41(38-33)34-16-15-28(26-13-10-14-29(20-26)37(45)46)22-32(34)35(43)40-23-30-12-9-8-11-27(30)21-31(40)24-42/h8-16,19-20,22,31,42H,4-7,17-18,21,23-24H2,1-3H3,(H,45,46)/t31-/m0/s1.
What are the key properties of 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid?
3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid has a molecular weight of 622.77 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid is sourced from PubChem (CID 71582497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).