4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide

C21H20N2O4 — CID 69040106

IUPAC4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)C2CCCC2NC1=O
InChIInChI=1S/C21H20N2O4/c24-19-16-7-4-8-17(16)23-21(26)18(19)20(25)22-13-9-11-15(12-10-13)27-14-5-2-1-3-6-14/h1-3,5-6,9-12,16-17,24H,4,7-8H2,(H,22,25)(H,23,26)
InChIKeyOPAICYVOAFJOJS-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.53
Rot. Bonds4

About 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide

4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 69040106) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID69040106
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)C2CCCC2NC1=O
InChIInChI=1S/C21H20N2O4/c24-19-16-7-4-8-17(16)23-21(26)18(19)20(25)22-13-9-11-15(12-10-13)27-14-5-2-1-3-6-14/h1-3,5-6,9-12,16-17,24H,4,7-8H2,(H,22,25)(H,23,26)
InChIKeyOPAICYVOAFJOJS-UHFFFAOYSA-N
XLogP3.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide (CID 69040106) is 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)C2CCCC2NC1=O.
What is the InChIKey of 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is OPAICYVOAFJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19-16-7-4-8-17(16)23-21(26)18(19)20(25)22-13-9-11-15(12-10-13)27-14-5-2-1-3-6-14/h1-3,5-6,9-12,16-17,24H,4,7-8H2,(H,22,25)(H,23,26).
What are the key properties of 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide?
4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-(4-phenoxyphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 69040106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).