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

C23H23ClN4O4S — CID 90224789

About 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

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 (PubChem CID 90224789) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90224789
• Molecular Formula: C23H23ClN4O4S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.11
• IUPAC Name: 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
• SMILES: O=C1CCc2cc(/C=C/C(=O)N3C[C@@H]4CN(S(=O)(=O)c5ccc(Cl)cc5)C[C@@H]4C3)cnc2N1
• InChI: InChI=1S/C23H23ClN4O4S/c24-19-3-5-20(6-4-19)33(31,32)28-13-17-11-27(12-18(17)14-28)22(30)8-1-15-9-16-2-7-21(29)26-23(16)25-10-15/h1,3-6,8-10,17-18H,2,7,11-14H2,(H,25,26,29)/b8-1+/t17-,18+
• InChIKey: SYKOQLBNCQCCAS-PBPLUFFFSA-N
• XLogP: 2.41
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1CCc2cc(/C=C/C(=O)N3C[C@@H]4CN(S(=O)(=O)c5ccc(Cl)cc5)C[C@@H]4C3)cnc2N1.

What is the InChIKey of 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?

The InChIKey is SYKOQLBNCQCCAS-PBPLUFFFSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c24-19-3-5-20(6-4-19)33(31,32)28-13-17-11-27(12-18(17)14-28)22(30)8-1-15-9-16-2-7-21(29)26-23(16)25-10-15/h1,3-6,8-10,17-18H,2,7,11-14H2,(H,25,26,29)/b8-1+/t17-,18+.

What are the key properties of 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?

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 has a molecular weight of 486.98 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90224789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).