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

C23H23ClN4O2 — CID 123396962

About 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

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 (PubChem CID 123396962) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123396962
• Molecular Formula: C23H23ClN4O2
• Molecular Weight: 422.92 g/mol
• Exact Mass: 422.15
• IUPAC Name: 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
• SMILES: O=C1CCc2cc(C=CC(=O)N3C[C@@H]4CN(c5ccccc5Cl)C[C@@H]4C3)cnc2N1
• InChI: InChI=1S/C23H23ClN4O2/c24-19-3-1-2-4-20(19)27-11-17-13-28(14-18(17)12-27)22(30)8-5-15-9-16-6-7-21(29)26-23(16)25-10-15/h1-5,8-10,17-18H,6-7,11-14H2,(H,25,26,29)/t17-,18+
• InChIKey: OCCWQUHWAMVYLK-HDICACEKSA-N
• XLogP: 3.23
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1CCc2cc(C=CC(=O)N3C[C@@H]4CN(c5ccccc5Cl)C[C@@H]4C3)cnc2N1.

What is the InChIKey of 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?

The InChIKey is OCCWQUHWAMVYLK-HDICACEKSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-19-3-1-2-4-20(19)27-11-17-13-28(14-18(17)12-27)22(30)8-5-15-9-16-6-7-21(29)26-23(16)25-10-15/h1-5,8-10,17-18H,6-7,11-14H2,(H,25,26,29)/t17-,18+.

What are the key properties of 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?

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 has a molecular weight of 422.92 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123396962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).