2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C33H42N2O4 — CID 143002282

IUPAC2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(C(=O)O)C(C)(C)C)nc(CCC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H42N2O4/c1-32(2,3)23-13-16-24(17-14-23)39-25-15-12-22-19-28(30(36)35-29(31(37)38)33(4,5)6)34-27(26(22)20-25)18-11-21-9-7-8-10-21/h12-17,19-21,29H,7-11,18H2,1-6H3,(H,35,36)(H,37,38)
InChIKeyHLROKLGFPNNCHL-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.68
Rot. Bonds8

About 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 143002282) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID143002282
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(C(=O)O)C(C)(C)C)nc(CCC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H42N2O4/c1-32(2,3)23-13-16-24(17-14-23)39-25-15-12-22-19-28(30(36)35-29(31(37)38)33(4,5)6)34-27(26(22)20-25)18-11-21-9-7-8-10-21/h12-17,19-21,29H,7-11,18H2,1-6H3,(H,35,36)(H,37,38)
InChIKeyHLROKLGFPNNCHL-UHFFFAOYSA-N
XLogP7.68
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 143002282) is 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(C(=O)O)C(C)(C)C)nc(CCC4CCCC4)c3c2)cc1.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is HLROKLGFPNNCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-32(2,3)23-13-16-24(17-14-23)39-25-15-12-22-19-28(30(36)35-29(31(37)38)33(4,5)6)34-27(26(22)20-25)18-11-21-9-7-8-10-21/h12-17,19-21,29H,7-11,18H2,1-6H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 530.71 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-tert-butylphenoxy)-1-(2-cyclopentylethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 143002282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).