(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C17H13Cl2NO3 — CID 125369939

IUPAC(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO3/c1-20-15(12-7-6-9(18)8-13(12)19)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8,14-15H,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyHCWJPXUQWKMPEJ-LSDHHAIUSA-N
MW350.20 g/mol
LogP3.99
Rot. Bonds2

About (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 125369939) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID125369939
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO3/c1-20-15(12-7-6-9(18)8-13(12)19)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8,14-15H,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyHCWJPXUQWKMPEJ-LSDHHAIUSA-N
XLogP3.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071375
3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972520
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478801
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972548
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478460
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972471
(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 87988059
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 125369939) is (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HCWJPXUQWKMPEJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-20-15(12-7-6-9(18)8-13(12)19)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8,14-15H,1H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 350.20 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 125369939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).