(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H22N4O2 — CID 122063361

IUPAC(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1nc(-c3cccnc3)nc3c1CCC3)C2
InChIInChI=1S/C20H22N4O2/c25-19(26)20-8-2-5-14(20)11-24(12-20)18-15-6-1-7-16(15)22-17(23-18)13-4-3-9-21-10-13/h3-4,9-10,14H,1-2,5-8,11-12H2,(H,25,26)/t14-,20+/m0/s1
InChIKeyVHMZWHIFXZKMBS-VBKZILBWSA-N
MW350.42 g/mol
LogP2.72
Rot. Bonds3

About (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063361) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063361
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1nc(-c3cccnc3)nc3c1CCC3)C2
InChIInChI=1S/C20H22N4O2/c25-19(26)20-8-2-5-14(20)11-24(12-20)18-15-6-1-7-16(15)22-17(23-18)13-4-3-9-21-10-13/h3-4,9-10,14H,1-2,5-8,11-12H2,(H,25,26)/t14-,20+/m0/s1
InChIKeyVHMZWHIFXZKMBS-VBKZILBWSA-N
XLogP2.72
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063296
(3aS,6aR)-1-(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 166249381
3-(2-methoxyethyl)-1-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167755190
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
2,2-dimethyl-N-[1-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166225591
(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682919
N,N-dimethyl-5-[(3S)-1-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 129324704
4-ethyl-2-[1-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-1,3-thiazole
CID 166225649
4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166278810
4-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166225634
[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45229762
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063361) is (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(c1nc(-c3cccnc3)nc3c1CCC3)C2.
What is the InChIKey of (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VHMZWHIFXZKMBS-VBKZILBWSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19(26)20-8-2-5-14(20)11-24(12-20)18-15-6-1-7-16(15)22-17(23-18)13-4-3-9-21-10-13/h3-4,9-10,14H,1-2,5-8,11-12H2,(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).