(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C27H31N3O3 — CID 92562163

IUPAC(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc(-c5ccccc5C)cc4)C[C@H]32)c(OC)n1
InChIInChI=1S/C27H31N3O3/c1-18-6-4-5-7-22(18)20-10-8-19(9-11-20)15-30-16-21-12-13-27(31,24(21)17-30)23-14-28-26(33-3)29-25(23)32-2/h4-11,14,21,24,31H,12-13,15-17H2,1-3H3/t21-,24+,27+/m0/s1
InChIKeyZXFVLFLCZXCRIM-YEEURNOCSA-N
MW445.56 g/mol
LogP4.20
Rot. Bonds6

About (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 92562163) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID92562163
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc(-c5ccccc5C)cc4)C[C@H]32)c(OC)n1
InChIInChI=1S/C27H31N3O3/c1-18-6-4-5-7-22(18)20-10-8-19(9-11-20)15-30-16-21-12-13-27(31,24(21)17-30)23-14-28-26(33-3)29-25(23)32-2/h4-11,14,21,24,31H,12-13,15-17H2,1-3H3/t21-,24+,27+/m0/s1
InChIKeyZXFVLFLCZXCRIM-YEEURNOCSA-N
XLogP4.20
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 92562163) is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc(-c5ccccc5C)cc4)C[C@H]32)c(OC)n1.
What is the InChIKey of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is ZXFVLFLCZXCRIM-YEEURNOCSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-6-4-5-7-22(18)20-10-8-19(9-11-20)15-30-16-21-12-13-27(31,24(21)17-30)23-14-28-26(33-3)29-25(23)32-2/h4-11,14,21,24,31H,12-13,15-17H2,1-3H3/t21-,24+,27+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 445.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[4-(2-methylphenyl)phenyl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 92562163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).