8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C25H29N7O — CID 165381293

About 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 165381293) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 165381293
• Molecular Formula: C25H29N7O
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.24
• IUPAC Name: 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: [H]/N=C/c1c(CN2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)cccc1NC
• InChI: InChI=1S/C25H29N7O/c1-16-14-32(23-10-24(33)30(4)22-9-8-19(11-26)29-25(22)23)17(2)13-31(16)15-18-6-5-7-21(28-3)20(18)12-27/h5-10,12,16-17,27-28H,13-15H2,1-4H3/b27-12+/t16-,17+/m1/s1
• InChIKey: KQFLWJBACGUUQN-QAQCRDBFSA-N
• XLogP: 2.94
• TPSA: 101.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 165381293) is 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is [H]/N=C/c1c(CN2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)cccc1NC.

What is the InChIKey of 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is KQFLWJBACGUUQN-QAQCRDBFSA-N. The full InChI is InChI=1S/C25H29N7O/c1-16-14-32(23-10-24(33)30(4)22-9-8-19(11-26)29-25(22)23)17(2)13-31(16)15-18-6-5-7-21(28-3)20(18)12-27/h5-10,12,16-17,27-28H,13-15H2,1-4H3/b27-12+/t16-,17+/m1/s1.

What are the key properties of 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 443.56 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 165381293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).