(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C22H28N2O4 — CID 135375272

IUPAC(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCOc1cccc(CC2(O)CC3CN(CC(O)c4ccc(O)cn4)C[C@H]3C2)c1
InChIInChI=1S/C22H28N2O4/c1-28-19-4-2-3-15(7-19)8-22(27)9-16-12-24(13-17(16)10-22)14-21(26)20-6-5-18(25)11-23-20/h2-7,11,16-17,21,25-27H,8-10,12-14H2,1H3/t16-,17?,21?,22?/m1/s1
InChIKeyBGUAZLFACUDSKG-WGQVSMNOSA-N
MW384.48 g/mol
LogP2.14
Rot. Bonds6

About (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 135375272) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID135375272
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCOc1cccc(CC2(O)CC3CN(CC(O)c4ccc(O)cn4)C[C@H]3C2)c1
InChIInChI=1S/C22H28N2O4/c1-28-19-4-2-3-15(7-19)8-22(27)9-16-12-24(13-17(16)10-22)14-21(26)20-6-5-18(25)11-23-20/h2-7,11,16-17,21,25-27H,8-10,12-14H2,1H3/t16-,17?,21?,22?/m1/s1
InChIKeyBGUAZLFACUDSKG-WGQVSMNOSA-N
XLogP2.14
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-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 (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 135375272) is (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is COc1cccc(CC2(O)CC3CN(CC(O)c4ccc(O)cn4)C[C@H]3C2)c1.
What is the InChIKey of (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is BGUAZLFACUDSKG-WGQVSMNOSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-28-19-4-2-3-15(7-19)8-22(27)9-16-12-24(13-17(16)10-22)14-21(26)20-6-5-18(25)11-23-20/h2-7,11,16-17,21,25-27H,8-10,12-14H2,1H3/t16-,17?,21?,22?/m1/s1.
What are the key properties of (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 384.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 135375272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).