(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H27N3O3 — CID 133138127

IUPAC(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@@H]3CN(C4CCCCC4)C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C20H27N3O3/c1-14-6-5-9-17(21-14)18(24)23-11-15-10-22(16-7-3-2-4-8-16)12-20(15,13-23)19(25)26/h5-6,9,15-16H,2-4,7-8,10-13H2,1H3,(H,25,26)/t15-,20-/m0/s1
InChIKeyJRPGCRXGYKKCQU-YWZLYKJASA-N
MW357.45 g/mol
LogP2.18
Rot. Bonds3

About (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133138127) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133138127
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@@H]3CN(C4CCCCC4)C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C20H27N3O3/c1-14-6-5-9-17(21-14)18(24)23-11-15-10-22(16-7-3-2-4-8-16)12-20(15,13-23)19(25)26/h5-6,9,15-16H,2-4,7-8,10-13H2,1H3,(H,25,26)/t15-,20-/m0/s1
InChIKeyJRPGCRXGYKKCQU-YWZLYKJASA-N
XLogP2.18
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-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

(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aR,6aR)-2-cyclohexyl-5-(6-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86282900
(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116370
(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120155
(3aS,6aS)-2-cyclopentyl-5-(5-methyl-1H-imidazole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968427
(3aS,6aS)-2-cyclopentyl-5-[2-(dimethylamino)benzoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72904835
(3aR,6aR)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133112554
(3aS,6aS)-2-cyclopentyl-5-(2,4-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72866439
(3aR,6aR)-2-cyclopentyl-5-(2,4-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135966
(3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883180
(3aR,6aR)-5-(1-methylpyrazole-3-carbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72892729
(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72895649

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133138127) is (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cccc(C(=O)N2C[C@@H]3CN(C4CCCCC4)C[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JRPGCRXGYKKCQU-YWZLYKJASA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-6-5-9-17(21-14)18(24)23-11-15-10-22(16-7-3-2-4-8-16)12-20(15,13-23)19(25)26/h5-6,9,15-16H,2-4,7-8,10-13H2,1H3,(H,25,26)/t15-,20-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133138127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).