2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H18ClNO4 — CID 120686665

IUPAC2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cccc(Cl)c1CC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C19H18ClNO4/c1-25-16-8-4-7-15(20)14(16)11-17(22)21-10-9-12-5-2-3-6-13(12)18(21)19(23)24/h2-8,18H,9-11H2,1H3,(H,23,24)
InChIKeyMWXSBGZZBAHZKX-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.10
Rot. Bonds4

About 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 120686665) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID120686665
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cccc(Cl)c1CC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C19H18ClNO4/c1-25-16-8-4-7-15(20)14(16)11-17(22)21-10-9-12-5-2-3-6-13(12)18(21)19(23)24/h2-8,18H,9-11H2,1H3,(H,23,24)
InChIKeyMWXSBGZZBAHZKX-UHFFFAOYSA-N
XLogP3.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic 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

2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 42905411
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethoxyphenyl)ethanone
CID 120739742
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 46095805
1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 120686665) is 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1cccc(Cl)c1CC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MWXSBGZZBAHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-25-16-8-4-7-15(20)14(16)11-17(22)21-10-9-12-5-2-3-6-13(12)18(21)19(23)24/h2-8,18H,9-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 120686665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).