4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C32H40N2O4 — CID 68866818

IUPAC4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2c(CC2CCCC2)n1)CC(=O)O
InChIInChI=1S/C32H40N2O4/c1-31(2,3)23-10-12-24(13-11-23)38-25-14-15-26-22(17-25)18-28(34-27(26)16-21-8-6-7-9-21)30(37)33-20-32(4,5)19-29(35)36/h10-15,17-18,21H,6-9,16,19-20H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyRJRJPSLPYMDLMB-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.29
Rot. Bonds9

About 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68866818) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID68866818
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2c(CC2CCCC2)n1)CC(=O)O
InChIInChI=1S/C32H40N2O4/c1-31(2,3)23-10-12-24(13-11-23)38-25-14-15-26-22(17-25)18-28(34-27(26)16-21-8-6-7-9-21)30(37)33-20-32(4,5)19-29(35)36/h10-15,17-18,21H,6-9,16,19-20H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyRJRJPSLPYMDLMB-UHFFFAOYSA-N
XLogP7.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68868145
4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68867793
4-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68870968
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
CID 86597133
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 70339773
N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide
CID 173186406
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68869442
methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate
CID 68972630
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide
CID 143002179
4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid
CID 68867504
3-benzylsulfonyl-3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
CID 68867421
1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid
CID 67581571

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 68866818) is 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(CNC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2c(CC2CCCC2)n1)CC(=O)O.
What is the InChIKey of 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is RJRJPSLPYMDLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-31(2,3)23-10-12-24(13-11-23)38-25-14-15-26-22(17-25)18-28(34-27(26)16-21-8-6-7-9-21)30(37)33-20-32(4,5)19-29(35)36/h10-15,17-18,21H,6-9,16,19-20H2,1-5H3,(H,33,37)(H,35,36).
What are the key properties of 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 516.68 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68866818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).