1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid

C31H32N2O3 — CID 126696167

IUPAC1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid
SMILESCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)O)ccc34)cc2)cc1
InChIInChI=1S/C31H32N2O3/c1-5-21-6-10-23(11-7-21)24-12-8-22(9-13-24)20-33(28(34)19-31(2,3)4)29-27-15-14-26(30(35)36)18-25(27)16-17-32-29/h6-18H,5,19-20H2,1-4H3,(H,35,36)
InChIKeyQOMRISRYNZTBMW-UHFFFAOYSA-N
MW480.61 g/mol
LogP7.13
Rot. Bonds7

About 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid

1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid (PubChem CID 126696167) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid
PubChem CID126696167
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid
SMILESCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)O)ccc34)cc2)cc1
InChIInChI=1S/C31H32N2O3/c1-5-21-6-10-23(11-7-21)24-12-8-22(9-13-24)20-33(28(34)19-31(2,3)4)29-27-15-14-26(30(35)36)18-25(27)16-17-32-29/h6-18H,5,19-20H2,1-4H3,(H,35,36)
InChIKeyQOMRISRYNZTBMW-UHFFFAOYSA-N
XLogP7.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718741
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718837
N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329427
N-[6-(3-hydroxypyrrolidin-1-yl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430607
N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 157335303
N-[6-(azetidin-3-yloxy)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(1-methylazetidin-3-yl)oxyisoquinolin-1-yl]butanamide
CID 158341929
methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126696176
1-ethoxyisoquinoline-6-carboxylic acid
CID 82569742
N-[[2-(hydroxymethyl)-4-(4-methoxy-3-methylphenyl)phenyl]methyl]-N-(6-methoxyisoquinolin-1-yl)-3,3-dimethylbutanamide
CID 135329423
methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718663
6-ethylisoquinoline-1-carboxylic acid
CID 70845015
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718557

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid?
The IUPAC name of 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid (CID 126696167) is 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid is CCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)O)ccc34)cc2)cc1.
What is the InChIKey of 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid?
The InChIKey is QOMRISRYNZTBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-5-21-6-10-23(11-7-21)24-12-8-22(9-13-24)20-33(28(34)19-31(2,3)4)29-27-15-14-26(30(35)36)18-25(27)16-17-32-29/h6-18H,5,19-20H2,1-4H3,(H,35,36).
What are the key properties of 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid?
1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 126696167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).