(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H20N2O3 — CID 125148944

IUPAC(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1nccc2ccccc12
InChIInChI=1S/C19H20N2O3/c22-18(17-14-7-3-1-5-12(14)9-10-20-17)21-15-8-4-2-6-13(15)11-16(21)19(23)24/h1,3,5,7,9-10,13,15-16H,2,4,6,8,11H2,(H,23,24)/t13-,15-,16+/m1/s1
InChIKeyPIOQMYFGRMKRHW-BMFZPTHFSA-N
MW324.38 g/mol
LogP3.09
Rot. Bonds2

About (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125148944) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125148944
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1nccc2ccccc12
InChIInChI=1S/C19H20N2O3/c22-18(17-14-7-3-1-5-12(14)9-10-20-17)21-15-8-4-2-6-13(15)11-16(21)19(23)24/h1,3,5,7,9-10,13,15-16H,2,4,6,8,11H2,(H,23,24)/t13-,15-,16+/m1/s1
InChIKeyPIOQMYFGRMKRHW-BMFZPTHFSA-N
XLogP3.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383
(2S,3aS,7aS)-1-(1H-indazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129415426
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470
(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118034
1-(2-methylquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136919
(2S,3aS,7aS)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124699025
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
(2S,3aR,7aR)-1-(2-methoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118091
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
CID 71085951
(2S,3aR,7aS)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124684620

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125148944) is (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1nccc2ccccc12.
What is the InChIKey of (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PIOQMYFGRMKRHW-BMFZPTHFSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(17-14-7-3-1-5-12(14)9-10-20-17)21-15-8-4-2-6-13(15)11-16(21)19(23)24/h1,3,5,7,9-10,13,15-16H,2,4,6,8,11H2,(H,23,24)/t13-,15-,16+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-(isoquinoline-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125148944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).