(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

C23H30FN3O4 — CID 92593333

IUPAC(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
SMILESCCOc1ncc([C@@]2(O)CC[C@@H]3CN(Cc4ccc(OC)cc4F)C[C@@H]32)c(OCC)n1
InChIInChI=1S/C23H30FN3O4/c1-4-30-21-18(11-25-22(26-21)31-5-2)23(28)9-8-15-12-27(14-19(15)23)13-16-6-7-17(29-3)10-20(16)24/h6-7,10-11,15,19,28H,4-5,8-9,12-14H2,1-3H3/t15-,19+,23+/m1/s1
InChIKeyXBXLGBKUYWWSJC-VVWXKSFDSA-N
MW431.51 g/mol
LogP3.15
Rot. Bonds8

About (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

(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 (PubChem CID 92593333) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92593333
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name(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
SMILESCCOc1ncc([C@@]2(O)CC[C@@H]3CN(Cc4ccc(OC)cc4F)C[C@@H]32)c(OCC)n1
InChIInChI=1S/C23H30FN3O4/c1-4-30-21-18(11-25-22(26-21)31-5-2)23(28)9-8-15-12-27(14-19(15)23)13-16-6-7-17(29-3)10-20(16)24/h6-7,10-11,15,19,28H,4-5,8-9,12-14H2,1-3H3/t15-,19+,23+/m1/s1
InChIKeyXBXLGBKUYWWSJC-VVWXKSFDSA-N
XLogP3.15
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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-fluoro-4-methoxyphenyl)methyl]-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-fluoro-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 92593333) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ncc([C@@]2(O)CC[C@@H]3CN(Cc4ccc(OC)cc4F)C[C@@H]32)c(OCC)n1.
What is the InChIKey of (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?
The InChIKey is XBXLGBKUYWWSJC-VVWXKSFDSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-4-30-21-18(11-25-22(26-21)31-5-2)23(28)9-8-15-12-27(14-19(15)23)13-16-6-7-17(29-3)10-20(16)24/h6-7,10-11,15,19,28H,4-5,8-9,12-14H2,1-3H3/t15-,19+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92593333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).