3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H21Cl2NO3 — CID 139972520

IUPAC3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc([C@H](C)N2C(=O)c3ccccc3C(C(=O)O)C2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21Cl2NO3/c1-14-7-9-16(10-8-14)15(2)28-23(20-12-11-17(26)13-21(20)27)22(25(30)31)18-5-3-4-6-19(18)24(28)29/h3-13,15,22-23H,1-2H3,(H,30,31)/t15-,22?,23?/m0/s1
InChIKeyQIMQXSHBJKBVEC-XGSULNKDSA-N
MW454.35 g/mol
LogP6.43
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972520) has the molecular formula C25H21Cl2NO3 and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972520
Molecular FormulaC25H21Cl2NO3
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC Name3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc([C@H](C)N2C(=O)c3ccccc3C(C(=O)O)C2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21Cl2NO3/c1-14-7-9-16(10-8-14)15(2)28-23(20-12-11-17(26)13-21(20)27)22(25(30)31)18-5-3-4-6-19(18)24(28)29/h3-13,15,22-23H,1-2H3,(H,30,31)/t15-,22?,23?/m0/s1
InChIKeyQIMQXSHBJKBVEC-XGSULNKDSA-N
XLogP6.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478801
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478460
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071375
3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972548
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59479026
2-[2-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 23761774
6-chloro-N-methyl-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide
CID 68771729
3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972471
(3S,4S)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478530

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972520) is 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1ccc([C@H](C)N2C(=O)c3ccccc3C(C(=O)O)C2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is QIMQXSHBJKBVEC-XGSULNKDSA-N. The full InChI is InChI=1S/C25H21Cl2NO3/c1-14-7-9-16(10-8-14)15(2)28-23(20-12-11-17(26)13-21(20)27)22(25(30)31)18-5-3-4-6-19(18)24(28)29/h3-13,15,22-23H,1-2H3,(H,30,31)/t15-,22?,23?/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 454.35 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).