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

C23H23N4O2+ — CID 138374205

IUPAC6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3C[C@H]4C[N+](c5ccccc5)=C[C@H]4C3)cnc2N1
InChIInChI=1S/C23H22N4O2/c28-21-8-7-17-10-16(11-24-23(17)25-21)6-9-22(29)27-14-18-12-26(13-19(18)15-27)20-4-2-1-3-5-20/h1-6,9-12,18-19H,7-8,13-15H2/p+1/t18-,19+/m0/s1
InChIKeyOBGRXVFFXROYMX-RBUKOAKNSA-O
MW387.46 g/mol
LogP2.48
Rot. Bonds3

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

6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 138374205) has the molecular formula C23H23N4O2+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID138374205
Molecular FormulaC23H23N4O2+
Molecular Weight387.46 g/mol
Exact Mass387.18
IUPAC Name6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3C[C@H]4C[N+](c5ccccc5)=C[C@H]4C3)cnc2N1
InChIInChI=1S/C23H22N4O2/c28-21-8-7-17-10-16(11-24-23(17)25-21)6-9-22(29)27-14-18-12-26(13-19(18)15-27)20-4-2-1-3-5-20/h1-6,9-12,18-19H,7-8,13-15H2/p+1/t18-,19+/m0/s1
InChIKeyOBGRXVFFXROYMX-RBUKOAKNSA-O
XLogP2.48
TPSA65.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123396962
6-[(E)-3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262306
methane;6-[(E)-3-(5-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158460969
6-[3-[5-(2-fluorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056696
6-[(E)-3-[(3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262308
methane;6-[(E)-3-[5-(2-methylphenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 162246443
6-[(E)-3-[(6aR)-5-(furan-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 129015191
6-[(E)-3-(5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262311
6-[(E)-3-[(3aS,6aR)-2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262319
6-[(E)-3-oxo-3-(5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262323
6-[(E)-3-[(3aS,6aR)-5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 90224789

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 138374205) is 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-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]4C[N+](c5ccccc5)=C[C@H]4C3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is OBGRXVFFXROYMX-RBUKOAKNSA-O. The full InChI is InChI=1S/C23H22N4O2/c28-21-8-7-17-10-16(11-24-23(17)25-21)6-9-22(29)27-14-18-12-26(13-19(18)15-27)20-4-2-1-3-5-20/h1-6,9-12,18-19H,7-8,13-15H2/p+1/t18-,19+/m0/s1.
What are the key properties of 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 387.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 138374205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).