(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H21N3O2 — CID 122045379

IUPAC(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cccn2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc12
InChIInChI=1S/C17H21N3O2/c1-12-4-3-7-20-14(8-18-15(12)20)10-19-9-13-5-2-6-17(13,11-19)16(21)22/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,21,22)/t13-,17+/m0/s1
InChIKeyBHDQCWLOHZQMAF-SUMWQHHRSA-N
MW299.37 g/mol
LogP2.33
Rot. Bonds3

About (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045379) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045379
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cccn2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc12
InChIInChI=1S/C17H21N3O2/c1-12-4-3-7-20-14(8-18-15(12)20)10-19-9-13-5-2-6-17(13,11-19)16(21)22/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,21,22)/t13-,17+/m0/s1
InChIKeyBHDQCWLOHZQMAF-SUMWQHHRSA-N
XLogP2.33
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(6-bromo-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045000
(3aS,6aR)-2-[[2-(2-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045297
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680608
(3aS,6aR)-2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680039
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(4-fluorophenyl)-[1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]azetidin-3-yl]methanone
CID 166361524
(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679971
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045379) is (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cccn2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cnc12.
What is the InChIKey of (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BHDQCWLOHZQMAF-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-4-3-7-20-14(8-18-15(12)20)10-19-9-13-5-2-6-17(13,11-19)16(21)22/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,21,22)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).