6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one

C28H35N7O2 — CID 173486165

About 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one

6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 173486165) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one
• PubChem CID: 173486165
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one
• SMILES: C=CC(=N/C(=C\N)OC)c1cc2cc[nH]c(=O)c2c(Nc2ccc(CCN3CCC(N(C)C)C3)cc2)n1
• InChI: InChI=1S/C28H35N7O2/c1-5-23(32-25(17-29)37-4)24-16-20-10-13-30-28(36)26(20)27(33-24)31-21-8-6-19(7-9-21)11-14-35-15-12-22(18-35)34(2)3/h5-10,13,16-17,22H,1,11-12,14-15,18,29H2,2-4H3,(H,30,36)(H,31,33)/b25-17+,32-23?
• InChIKey: WDLDSIANUCSJTM-RFOOYOBSSA-N
• XLogP: 3.22
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one?

The IUPAC name of 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one (CID 173486165) is 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one is C=CC(=N/C(=C\N)OC)c1cc2cc[nH]c(=O)c2c(Nc2ccc(CCN3CCC(N(C)C)C3)cc2)n1.

What is the InChIKey of 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one?

The InChIKey is WDLDSIANUCSJTM-RFOOYOBSSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-5-23(32-25(17-29)37-4)24-16-20-10-13-30-28(36)26(20)27(33-24)31-21-8-6-19(7-9-21)11-14-35-15-12-22(18-35)34(2)3/h5-10,13,16-17,22H,1,11-12,14-15,18,29H2,2-4H3,(H,30,36)(H,31,33)/b25-17+,32-23?.

What are the key properties of 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one?

6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 501.64 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 173486165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).