(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C13H16N2O3 — CID 61188864

IUPAC(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCNC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-2-14-13(18)15-8-10-6-4-3-5-9(10)7-11(15)12(16)17/h3-6,11H,2,7-8H2,1H3,(H,14,18)(H,16,17)/t11-/m1/s1
InChIKeyWEAAACKUQMTZHT-LLVKDONJSA-N
MW248.28 g/mol
LogP1.23
Rot. Bonds2

About (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61188864) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61188864
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCNC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-2-14-13(18)15-8-10-6-4-3-5-9(10)7-11(15)12(16)17/h3-6,11H,2,7-8H2,1H3,(H,14,18)(H,16,17)/t11-/m1/s1
InChIKeyWEAAACKUQMTZHT-LLVKDONJSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-2-(ethylcarbamoyl)-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

(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 106191534
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895751
(3R)-2-[2-(dimethylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188147
(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895757
(3S)-2-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895801
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61188864) is (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCNC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WEAAACKUQMTZHT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-14-13(18)15-8-10-6-4-3-5-9(10)7-11(15)12(16)17/h3-6,11H,2,7-8H2,1H3,(H,14,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).