1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid

C32H35NO3 — CID 159146242

IUPAC1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid
SMILESCCC(C)(C(=O)Cc1ccc2cnccc2c1)c1ccccc1.CCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H21NO.C11H14O2/c1-3-21(2,19-7-5-4-6-8-19)20(23)14-16-9-10-18-15-22-12-11-17(18)13-16;1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-13,15H,3,14H2,1-2H3;4-8H,3H2,1-2H3,(H,12,13)
InChIKeyKISHJXOEAROQEN-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.15
Rot. Bonds8

About 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid

1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid (PubChem CID 159146242) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid
PubChem CID159146242
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Name1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid
SMILESCCC(C)(C(=O)Cc1ccc2cnccc2c1)c1ccccc1.CCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H21NO.C11H14O2/c1-3-21(2,19-7-5-4-6-8-19)20(23)14-16-9-10-18-15-22-12-11-17(18)13-16;1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-13,15H,3,14H2,1-2H3;4-8H,3H2,1-2H3,(H,12,13)
InChIKeyKISHJXOEAROQEN-UHFFFAOYSA-N
XLogP7.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
(Z)-7-Naphthalen-2-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285830
6-[2-Methyl-4-[alpha,alpha-diethyl-3-methyl-4-[(E)-3-ethyl-3-hydroxy-1-pentenyl]benzyl]phenyl]pyridine-3-acetic acid
CID 15942264
2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 136166866
3-(3-Naphthalen-2-yl-4-pyridinyl)propanoic acid
CID 162352589
7-Naphthalen-2-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285829
7-Naphthalen-1-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417284
Ethyl 1-(5-isoquinolinylmethyl)-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190375
Methyl 3-(3-naphthalen-2-yl-4-pyridinyl)propanoate
CID 164623496
4-(8,8,11,11-Tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]quinolin-4-yl)benzoic acid
CID 10341568
7-[4-(Quinolin-3-ylmethyl)phenyl]heptanoic acid
CID 10360337

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid?
The IUPAC name of 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid (CID 159146242) is 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid.
What is the SMILES notation for 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid?
The canonical SMILES for 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid is CCC(C)(C(=O)Cc1ccc2cnccc2c1)c1ccccc1.CCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid?
The InChIKey is KISHJXOEAROQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO.C11H14O2/c1-3-21(2,19-7-5-4-6-8-19)20(23)14-16-9-10-18-15-22-12-11-17(18)13-16;1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-13,15H,3,14H2,1-2H3;4-8H,3H2,1-2H3,(H,12,13).
What are the key properties of 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid?
1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid has a molecular weight of 481.64 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid is sourced from PubChem (CID 159146242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).