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

C25H33N3O3 — CID 171147697

IUPAC(3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ncc([C@@]2(O)CC[C@@H]3CN(CC(C)=Cc4ccccc4)C[C@@H]32)c(OCC)n1
InChIInChI=1S/C25H33N3O3/c1-4-30-23-21(14-26-24(27-23)31-5-2)25(29)12-11-20-16-28(17-22(20)25)15-18(3)13-19-9-7-6-8-10-19/h6-10,13-14,20,22,29H,4-5,11-12,15-17H2,1-3H3/t20-,22+,25+/m1/s1
InChIKeyDBPZFCWPPDODIW-KJWPAHLWSA-N
MW423.56 g/mol
LogP3.91
Rot. Bonds8

About (3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-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-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 171147697) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-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-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID171147697
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ncc([C@@]2(O)CC[C@@H]3CN(CC(C)=Cc4ccccc4)C[C@@H]32)c(OCC)n1
InChIInChI=1S/C25H33N3O3/c1-4-30-23-21(14-26-24(27-23)31-5-2)25(29)12-11-20-16-28(17-22(20)25)15-18(3)13-19-9-7-6-8-10-19/h6-10,13-14,20,22,29H,4-5,11-12,15-17H2,1-3H3/t20-,22+,25+/m1/s1
InChIKeyDBPZFCWPPDODIW-KJWPAHLWSA-N
XLogP3.91
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-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-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 171147697) is (3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-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-diethoxypyrimidin-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-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is CCOc1ncc([C@@]2(O)CC[C@@H]3CN(CC(C)=Cc4ccccc4)C[C@@H]32)c(OCC)n1.
What is the InChIKey of (3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-(2-methyl-3-phenylprop-2-enyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is DBPZFCWPPDODIW-KJWPAHLWSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-30-23-21(14-26-24(27-23)31-5-2)25(29)12-11-20-16-28(17-22(20)25)15-18(3)13-19-9-7-6-8-10-19/h6-10,13-14,20,22,29H,4-5,11-12,15-17H2,1-3H3/t20-,22+,25+/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-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-diethoxypyrimidin-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 423.56 g/mol, XLogP of 3.91, 8 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-diethoxypyrimidin-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 171147697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).