2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

C14H17NO3 — CID 82579601

IUPAC2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)C1C(C(=O)O)c2ccccc2C(=O)N1C
InChIInChI=1S/C14H17NO3/c1-8(2)12-11(14(17)18)9-6-4-5-7-10(9)13(16)15(12)3/h4-8,11-12H,1-3H3,(H,17,18)
InChIKeyJWPHEWPWPGPGAB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.97
Rot. Bonds2

About 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 82579601) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID82579601
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)C1C(C(=O)O)c2ccccc2C(=O)N1C
InChIInChI=1S/C14H17NO3/c1-8(2)12-11(14(17)18)9-6-4-5-7-10(9)13(16)15(12)3/h4-8,11-12H,1-3H3,(H,17,18)
InChIKeyJWPHEWPWPGPGAB-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071375
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 86767718
(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 87988059
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660
(1R)-3-methyl-4-oxo-1,2-dihydrophthalazine-1-carboxylic acid
CID 125426051

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 82579601) is 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)C1C(C(=O)O)c2ccccc2C(=O)N1C.
What is the InChIKey of 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JWPHEWPWPGPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(2)12-11(14(17)18)9-6-4-5-7-10(9)13(16)15(12)3/h4-8,11-12H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 82579601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).