7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid

C18H15Cl2NO3 — CID 143047326

IUPAC7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
SMILESCc1c2c(cc(Cl)c1C(=O)O)C(=O)N(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H15Cl2NO3/c1-10-13-6-7-21(9-11-2-4-12(19)5-3-11)17(22)14(13)8-15(20)16(10)18(23)24/h2-5,8H,6-7,9H2,1H3,(H,23,24)
InChIKeyGHQULVQKELMKIN-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.20
Rot. Bonds3

About 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid

7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid (PubChem CID 143047326) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
PubChem CID143047326
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
SMILESCc1c2c(cc(Cl)c1C(=O)O)C(=O)N(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H15Cl2NO3/c1-10-13-6-7-21(9-11-2-4-12(19)5-3-11)17(22)14(13)8-15(20)16(10)18(23)24/h2-5,8H,6-7,9H2,1H3,(H,23,24)
InChIKeyGHQULVQKELMKIN-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one
CID 166818167
(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid
CID 138636734
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 167188994
6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 166818248
1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid
CID 171787789
benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate
CID 167581482
5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152029
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53041860

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The IUPAC name of 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid (CID 143047326) is 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The canonical SMILES for 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid is Cc1c2c(cc(Cl)c1C(=O)O)C(=O)N(Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The InChIKey is GHQULVQKELMKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-10-13-6-7-21(9-11-2-4-12(19)5-3-11)17(22)14(13)8-15(20)16(10)18(23)24/h2-5,8H,6-7,9H2,1H3,(H,23,24).
What are the key properties of 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid has a molecular weight of 364.23 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-chlorophenyl)methyl]-5-methyl-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 143047326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).