6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

C23H23N7O — CID 147457995

About 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 147457995) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 147457995
• Molecular Formula: C23H23N7O
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.20
• IUPAC Name: 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(C)c3ccccn3)[C@H](C)C1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C23H23N7O/c1-15-14-29(11-12-30(15)16(2)18-7-5-6-10-26-18)22-17(13-24)23(31)28(4)19-8-9-20(25-3)27-21(19)22/h5-10,15-16H,11-12,14H2,1-2,4H3/t15-,16?/m1/s1
• InChIKey: DZJGQIVFZFPRJZ-AAFJCEBUSA-N
• XLogP: 3.02
• TPSA: 82.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 147457995) is 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(C)c3ccccn3)[C@H](C)C1)c(C#N)c(=O)n2C.

What is the InChIKey of 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is DZJGQIVFZFPRJZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-14-29(11-12-30(15)16(2)18-7-5-6-10-26-18)22-17(13-24)23(31)28(4)19-8-9-20(25-3)27-21(19)22/h5-10,15-16H,11-12,14H2,1-2,4H3/t15-,16?/m1/s1.

What are the key properties of 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 413.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 147457995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).