2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid

C31H38N4O5 — CID 44570094

IUPAC2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)O)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C31H38N4O5/c1-4-6-15-33(16-7-5-2)31(39)27-18-22(3)35(32-27)28-13-12-25(40-21-29(36)37)19-26(28)30(38)34-17-14-23-10-8-9-11-24(23)20-34/h8-13,18-19H,4-7,14-17,20-21H2,1-3H3,(H,36,37)
InChIKeyWWVRGDMGTBVQEM-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.89
Rot. Bonds12

About 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid

2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid (PubChem CID 44570094) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid
PubChem CID44570094
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)O)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C31H38N4O5/c1-4-6-15-33(16-7-5-2)31(39)27-18-22(3)35(32-27)28-13-12-25(40-21-29(36)37)19-26(28)30(38)34-17-14-23-10-8-9-11-24(23)20-34/h8-13,18-19H,4-7,14-17,20-21H2,1-3H3,(H,36,37)
InChIKeyWWVRGDMGTBVQEM-UHFFFAOYSA-N
XLogP4.89
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
CID 44570093
N,N-dibutyl-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570096
[3-(3-dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-4-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid
CID 71582403
[3-(3-Dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-4-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid ethyl ester
CID 71617595
[4-(4-Chloro-3-dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-3-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid ethyl ester
CID 71617712
[4-(4-Chloro-3-dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-3-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid
CID 71617713
4-Chloro-1-[2-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenylcarbamoylmethoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617714
4-Chloro-1-[2-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617715
[3-(3-Dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-4-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid benzyl ester
CID 71617596
N,N-dibutyl-1-[4-(3-fluoro-5-propan-2-yloxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611927
N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide
CID 123746763
N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide
CID 123877848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid (CID 44570094) is 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)O)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid?
The InChIKey is WWVRGDMGTBVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-4-6-15-33(16-7-5-2)31(39)27-18-22(3)35(32-27)28-13-12-25(40-21-29(36)37)19-26(28)30(38)34-17-14-23-10-8-9-11-24(23)20-34/h8-13,18-19H,4-7,14-17,20-21H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid?
2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid has a molecular weight of 546.67 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 44570094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).