dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate

C24H28N4O5 — CID 177430387

IUPACdimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(NC2CCCCC2)C(C#N)C(=O)N(/N=C/c2ccc(C)cc2)C1C(=O)OC
InChIInChI=1S/C24H28N4O5/c1-15-9-11-16(12-10-15)14-26-28-21(24(31)33-3)19(23(30)32-2)20(18(13-25)22(28)29)27-17-7-5-4-6-8-17/h9-12,14,17-18,21,27H,4-8H2,1-3H3/b26-14+
InChIKeyGHLKSCGADHHWDK-VULFUBBASA-N
MW452.51 g/mol
LogP2.20
Rot. Bonds6

About dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate

dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate (PubChem CID 177430387) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate
PubChem CID177430387
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Namedimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(NC2CCCCC2)C(C#N)C(=O)N(/N=C/c2ccc(C)cc2)C1C(=O)OC
InChIInChI=1S/C24H28N4O5/c1-15-9-11-16(12-10-15)14-26-28-21(24(31)33-3)19(23(30)32-2)20(18(13-25)22(28)29)27-17-7-5-4-6-8-17/h9-12,14,17-18,21,27H,4-8H2,1-3H3/b26-14+
InChIKeyGHLKSCGADHHWDK-VULFUBBASA-N
XLogP2.20
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate (CID 177430387) is dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate is COC(=O)C1=C(NC2CCCCC2)C(C#N)C(=O)N(/N=C/c2ccc(C)cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate?
The InChIKey is GHLKSCGADHHWDK-VULFUBBASA-N. The full InChI is InChI=1S/C24H28N4O5/c1-15-9-11-16(12-10-15)14-26-28-21(24(31)33-3)19(23(30)32-2)20(18(13-25)22(28)29)27-17-7-5-4-6-8-17/h9-12,14,17-18,21,27H,4-8H2,1-3H3/b26-14+.
What are the key properties of dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate?
dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate has a molecular weight of 452.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-cyano-4-(cyclohexylamino)-1-[(E)-(4-methylphenyl)methylideneamino]-6-oxo-2,5-dihydropyridine-2,3-dicarboxylate is sourced from PubChem (CID 177430387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).