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

C25H32N4O3 — CID 95852308

IUPAC(3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]32)c(OCC)n1
InChIInChI=1S/C25H32N4O3/c1-4-31-23-20(12-26-24(27-23)32-5-2)25(30)11-10-17-14-29(16-21(17)25)15-18-13-28(3)22-9-7-6-8-19(18)22/h6-9,12-13,17,21,30H,4-5,10-11,14-16H2,1-3H3/t17-,21+,25+/m0/s1
InChIKeyHEQLCMRDJPRRSJ-SMTRDTIPSA-N
MW436.56 g/mol
LogP3.50
Rot. Bonds7

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

(3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 95852308) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID95852308
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]32)c(OCC)n1
InChIInChI=1S/C25H32N4O3/c1-4-31-23-20(12-26-24(27-23)32-5-2)25(30)11-10-17-14-29(16-21(17)25)15-18-13-28(3)22-9-7-6-8-19(18)22/h6-9,12-13,17,21,30H,4-5,10-11,14-16H2,1-3H3/t17-,21+,25+/m0/s1
InChIKeyHEQLCMRDJPRRSJ-SMTRDTIPSA-N
XLogP3.50
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-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 (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 95852308) is (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is CCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]32)c(OCC)n1.
What is the InChIKey of (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is HEQLCMRDJPRRSJ-SMTRDTIPSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-31-23-20(12-26-24(27-23)32-5-2)25(30)11-10-17-14-29(16-21(17)25)15-18-13-28(3)22-9-7-6-8-19(18)22/h6-9,12-13,17,21,30H,4-5,10-11,14-16H2,1-3H3/t17-,21+,25+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 436.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(1-methylindol-3-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 95852308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).