8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium

C31H37N6O4+ — CID 168962791

IUPAC8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium
SMILESC#[N+]OC(C)(C)C.CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N5O.C8H8O2.C5H10NO/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;1-6-2-3-7-8(4-6)10-5-9-7;1-5(2,3)7-6-4/h8-9,13H,3-7H2,1-2H3;2-4H,5H2,1H3;4H,1-3H3/q;;+1
InChIKeyOALMEYHUTPVGBR-UHFFFAOYSA-N
MW557.68 g/mol
LogP5.85
Rot. Bonds2

About 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium

8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium (PubChem CID 168962791) has the molecular formula C31H37N6O4+ and a molecular weight of 557.68 g/mol. Its IUPAC name is 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium.

Molecular Properties

Compound Name8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium
PubChem CID168962791
Molecular FormulaC31H37N6O4+
Molecular Weight557.68 g/mol
Exact Mass557.29
IUPAC Name8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium
SMILESC#[N+]OC(C)(C)C.CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N5O.C8H8O2.C5H10NO/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;1-6-2-3-7-8(4-6)10-5-9-7;1-5(2,3)7-6-4/h8-9,13H,3-7H2,1-2H3;2-4H,5H2,1H3;4H,1-3H3/q;;+1
InChIKeyOALMEYHUTPVGBR-UHFFFAOYSA-N
XLogP5.85
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium?
The IUPAC name of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium (CID 168962791) is 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium.
What is the SMILES notation for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium?
The canonical SMILES for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium is C#[N+]OC(C)(C)C.CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Cc1ccc2c(c1)OCO2.
What is the InChIKey of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium?
The InChIKey is OALMEYHUTPVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C8H8O2.C5H10NO/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;1-6-2-3-7-8(4-6)10-5-9-7;1-5(2,3)7-6-4/h8-9,13H,3-7H2,1-2H3;2-4H,5H2,1H3;4H,1-3H3/q;;+1.
What are the key properties of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium?
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium has a molecular weight of 557.68 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;5-methyl-1,3-benzodioxole;methylidyne-[(2-methylpropan-2-yl)oxy]azanium is sourced from PubChem (CID 168962791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).