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

C23H31N3O5 — CID 95852248

IUPAC(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-5-31-19-7-6-15(10-20(19)28-2)12-26-13-16-8-9-23(27,18(16)14-26)17-11-24-22(30-4)25-21(17)29-3/h6-7,10-11,16,18,27H,5,8-9,12-14H2,1-4H3/t16-,18+,23+/m0/s1
InChIKeyLYMXBALDCMMZHD-PRCFCKQXSA-N
MW429.52 g/mol
LogP2.63
Rot. Bonds8

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

(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 95852248) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)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-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID95852248
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-5-31-19-7-6-15(10-20(19)28-2)12-26-13-16-8-9-23(27,18(16)14-26)17-11-24-22(30-4)25-21(17)29-3/h6-7,10-11,16,18,27H,5,8-9,12-14H2,1-4H3/t16-,18+,23+/m0/s1
InChIKeyLYMXBALDCMMZHD-PRCFCKQXSA-N
XLogP2.63
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852268
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92611512
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
(3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92593333
(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
(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92593329
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145
(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559154
4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 46953561
(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
(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 124798596
4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)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-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 95852248) is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)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-ethoxy-3-methoxyphenyl)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-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is CCOc1ccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)cc1OC.
What is the InChIKey of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is LYMXBALDCMMZHD-PRCFCKQXSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-5-31-19-7-6-15(10-20(19)28-2)12-26-13-16-8-9-23(27,18(16)14-26)17-11-24-22(30-4)25-21(17)29-3/h6-7,10-11,16,18,27H,5,8-9,12-14H2,1-4H3/t16-,18+,23+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 429.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 95852248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).