(3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C23H29N3O3 — CID 171320325

IUPAC(3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ncc([C@@]2(O)CC[C@@H]3CN(CC(C)=Cc4ccccc4)C[C@@H]32)c(OC)n1
InChIInChI=1S/C23H29N3O3/c1-16(11-17-7-5-4-6-8-17)13-26-14-18-9-10-23(27,20(18)15-26)19-12-24-22(29-3)25-21(19)28-2/h4-8,11-12,18,20,27H,9-10,13-15H2,1-3H3/t18-,20+,23+/m1/s1
InChIKeyWUOIHSRQCNJTNU-RFWXGWTQSA-N
MW395.50 g/mol
LogP3.13
Rot. Bonds6

About (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 171320325) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID171320325
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ncc([C@@]2(O)CC[C@@H]3CN(CC(C)=Cc4ccccc4)C[C@@H]32)c(OC)n1
InChIInChI=1S/C23H29N3O3/c1-16(11-17-7-5-4-6-8-17)13-26-14-18-9-10-23(27,20(18)15-26)19-12-24-22(29-3)25-21(19)28-2/h4-8,11-12,18,20,27H,9-10,13-15H2,1-3H3/t18-,20+,23+/m1/s1
InChIKeyWUOIHSRQCNJTNU-RFWXGWTQSA-N
XLogP3.13
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-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 (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 171320325) is (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COc1ncc([C@@]2(O)CC[C@@H]3CN(CC(C)=Cc4ccccc4)C[C@@H]32)c(OC)n1.
What is the InChIKey of (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is WUOIHSRQCNJTNU-RFWXGWTQSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(11-17-7-5-4-6-8-17)13-26-14-18-9-10-23(27,20(18)15-26)19-12-24-22(29-3)25-21(19)28-2/h4-8,11-12,18,20,27H,9-10,13-15H2,1-3H3/t18-,20+,23+/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 395.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(2,4-dimethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 171320325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).