(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H21N3O3 — CID 122063064

IUPAC(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(-c2ccnc(N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)n2)cc1
InChIInChI=1S/C19H21N3O3/c1-25-15-6-4-13(5-7-15)16-8-10-20-18(21-16)22-11-14-3-2-9-19(14,12-22)17(23)24/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyCDGNTJJRJMNBFU-IFXJQAMLSA-N
MW339.40 g/mol
LogP2.84
Rot. Bonds4

About (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063064) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063064
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(-c2ccnc(N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)n2)cc1
InChIInChI=1S/C19H21N3O3/c1-25-15-6-4-13(5-7-15)16-8-10-20-18(21-16)22-11-14-3-2-9-19(14,12-22)17(23)24/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyCDGNTJJRJMNBFU-IFXJQAMLSA-N
XLogP2.84
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[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-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063286
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680192
(3aS,6aR)-2-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063173
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680098
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063064) is (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1ccc(-c2ccnc(N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)n2)cc1.
What is the InChIKey of (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CDGNTJJRJMNBFU-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-15-6-4-13(5-7-15)16-8-10-20-18(21-16)22-11-14-3-2-9-19(14,12-22)17(23)24/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,23,24)/t14-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).