(2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid

C16H19BrN2O3 — CID 174160690

IUPAC(2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESCCN1Cc2c(cc(Br)cc2[C@@H]2CCCN2C(=O)O)CC1=O
InChIInChI=1S/C16H19BrN2O3/c1-2-18-9-13-10(7-15(18)20)6-11(17)8-12(13)14-4-3-5-19(14)16(21)22/h6,8,14H,2-5,7,9H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyPWKICVUTFVGWOM-AWEZNQCLSA-N
MW367.24 g/mol
LogP3.17
Rot. Bonds2

About (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid

(2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid (PubChem CID 174160690) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
PubChem CID174160690
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name(2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESCCN1Cc2c(cc(Br)cc2[C@@H]2CCCN2C(=O)O)CC1=O
InChIInChI=1S/C16H19BrN2O3/c1-2-18-9-13-10(7-15(18)20)6-11(17)8-12(13)14-4-3-5-19(14)16(21)22/h6,8,14H,2-5,7,9H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyPWKICVUTFVGWOM-AWEZNQCLSA-N
XLogP3.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-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

(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
(2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 174160635
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 175819848
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160476
(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174160581
(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160574
[[(1S)-1-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)-3-(1,3-dioxan-2-yl)propyl]amino]-tert-butyl-oxidosulfanium
CID 174051639
(2S)-2-[6-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160641
(2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174053364
2-[2-(dimethylamino)phenyl]pyrrolidine-1-carboxylic acid
CID 175376413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid (CID 174160690) is (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid is CCN1Cc2c(cc(Br)cc2[C@@H]2CCCN2C(=O)O)CC1=O.
What is the InChIKey of (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is PWKICVUTFVGWOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-2-18-9-13-10(7-15(18)20)6-11(17)8-12(13)14-4-3-5-19(14)16(21)22/h6,8,14H,2-5,7,9H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
(2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 367.24 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).