7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C28H36N8O2 — CID 163269536

About 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 163269536) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 163269536
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: [H]/N=C/c1c(N)cccc1N1CCc2c(nc(OC(C)CN(C)C)c(C#N)c2N2CCN(C(=O)C=C)CC2)C1
• InChI: InChI=1S/C28H36N8O2/c1-5-26(37)34-11-13-35(14-12-34)27-20-9-10-36(25-8-6-7-23(31)21(25)15-29)18-24(20)32-28(22(27)16-30)38-19(2)17-33(3)4/h5-8,15,19,29H,1,9-14,17-18,31H2,2-4H3/b29-15+
• InChIKey: WBJXGTKIZHRMFF-WKULSOCRSA-N
• XLogP: 2.26
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 163269536) is 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is [H]/N=C/c1c(N)cccc1N1CCc2c(nc(OC(C)CN(C)C)c(C#N)c2N2CCN(C(=O)C=C)CC2)C1.

What is the InChIKey of 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is WBJXGTKIZHRMFF-WKULSOCRSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-5-26(37)34-11-13-35(14-12-34)27-20-9-10-36(25-8-6-7-23(31)21(25)15-29)18-24(20)32-28(22(27)16-30)38-19(2)17-33(3)4/h5-8,15,19,29H,1,9-14,17-18,31H2,2-4H3/b29-15+.

What are the key properties of 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 516.65 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-2-methanimidoylphenyl)-2-[1-(dimethylamino)propan-2-yloxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 163269536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).