(E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C30H34N6O4 — CID 168962530

About (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

(E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 168962530) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 168962530
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: CC(C)(C)O/N=C/c1ccc2c(c1)OCO2.CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1
• InChI: InChI=1S/C18H19N5O.C12H15NO3/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;1-12(2,3)16-13-7-9-4-5-10-11(6-9)15-8-14-10/h8-9,13H,3-7H2,1-2H3;4-7H,8H2,1-3H3/b;13-7+
• InChIKey: NOLDRVBEADJKOC-GBEVCWMPSA-N
• XLogP: 5.01
• TPSA: 125.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 168962530) is (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is CC(C)(C)O/N=C/c1ccc2c(c1)OCO2.CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.

What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The InChIKey is NOLDRVBEADJKOC-GBEVCWMPSA-N. The full InChI is InChI=1S/C18H19N5O.C12H15NO3/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;1-12(2,3)16-13-7-9-4-5-10-11(6-9)15-8-14-10/h8-9,13H,3-7H2,1-2H3;4-7H,8H2,1-3H3/b;13-7+.

What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

(E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 542.64 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1,3-benzodioxol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanimine;8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 168962530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).