(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H20N2O3 — CID 67667435

IUPAC(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H20N2O3/c1-20(2)16-9-5-8-14(10-16)18(22)21-12-15-7-4-3-6-13(15)11-17(21)19(23)24/h3-10,17H,11-12H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyOBCKHLHVARWLEA-QGZVFWFLSA-N
MW324.38 g/mol
LogP2.40
Rot. Bonds3

About (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67667435) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID67667435
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H20N2O3/c1-20(2)16-9-5-8-14(10-16)18(22)21-12-15-7-4-3-6-13(15)11-17(21)19(23)24/h3-10,17H,11-12H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyOBCKHLHVARWLEA-QGZVFWFLSA-N
XLogP2.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-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-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
3-[3-(dimethylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43329177
2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195898
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702364
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124697410

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 67667435) is (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(C)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OBCKHLHVARWLEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-20(2)16-9-5-8-14(10-16)18(22)21-12-15-7-4-3-6-13(15)11-17(21)19(23)24/h3-10,17H,11-12H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67667435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).