6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C24H25N3O3 — CID 71262093

IUPAC6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3C[C@@H]4CC(O)(c5ccccc5)C[C@@H]4C3)cnc2N1
InChIInChI=1S/C24H25N3O3/c28-21-8-7-17-10-16(13-25-23(17)26-21)6-9-22(29)27-14-18-11-24(30,12-19(18)15-27)20-4-2-1-3-5-20/h1-6,9-10,13,18-19,30H,7-8,11-12,14-15H2,(H,25,26,28)/b9-6+/t18-,19+,24?
InChIKeyOMXAWWPLZFEAEP-LNIPCFOHSA-N
MW403.48 g/mol
LogP2.74
Rot. Bonds3

About 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71262093) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71262093
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3C[C@@H]4CC(O)(c5ccccc5)C[C@@H]4C3)cnc2N1
InChIInChI=1S/C24H25N3O3/c28-21-8-7-17-10-16(13-25-23(17)26-21)6-9-22(29)27-14-18-11-24(30,12-19(18)15-27)20-4-2-1-3-5-20/h1-6,9-10,13,18-19,30H,7-8,11-12,14-15H2,(H,25,26,28)/b9-6+/t18-,19+,24?
InChIKeyOMXAWWPLZFEAEP-LNIPCFOHSA-N
XLogP2.74
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71262093) is 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3C[C@@H]4CC(O)(c5ccccc5)C[C@@H]4C3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is OMXAWWPLZFEAEP-LNIPCFOHSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-21-8-7-17-10-16(13-25-23(17)26-21)6-9-22(29)27-14-18-11-24(30,12-19(18)15-27)20-4-2-1-3-5-20/h1-6,9-10,13,18-19,30H,7-8,11-12,14-15H2,(H,25,26,28)/b9-6+/t18-,19+,24?.
What are the key properties of 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 403.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71262093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).