dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate

C27H34N2O4 — CID 146675026

IUPACdimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c/c(=N\C2CCCCC2)n(C2CCCCC2)c1C(=O)OC
InChIInChI=1S/C27H34N2O4/c1-32-26(30)24-22(19-12-6-3-7-13-19)18-23(28-20-14-8-4-9-15-20)29(25(24)27(31)33-2)21-16-10-5-11-17-21/h3,6-7,12-13,18,20-21H,4-5,8-11,14-17H2,1-2H3/b28-23+
InChIKeyKXNBCSGNSKACMW-WEMUOSSPSA-N
MW450.58 g/mol
LogP5.47
Rot. Bonds5

About dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate

dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate (PubChem CID 146675026) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate
PubChem CID146675026
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Namedimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c/c(=N\C2CCCCC2)n(C2CCCCC2)c1C(=O)OC
InChIInChI=1S/C27H34N2O4/c1-32-26(30)24-22(19-12-6-3-7-13-19)18-23(28-20-14-8-4-9-15-20)29(25(24)27(31)33-2)21-16-10-5-11-17-21/h3,6-7,12-13,18,20-21H,4-5,8-11,14-17H2,1-2H3/b28-23+
InChIKeyKXNBCSGNSKACMW-WEMUOSSPSA-N
XLogP5.47
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 1-isopropyl-6-(isopropylimino)-4-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675022
1,6-Dihydro-1-{bezyloxycarbonylmethyl)-5-methoxycarbonyl-6-(3,4,5-trifluorophenyl)-2,4-dimethylpyrimidine
CID 69718883
Methyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674959
Ethyl 1-isopropyl-6-(isopropylimino)-2-methyl-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674971
Dimethyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674982
Dimethyl 1-isopropyl-6-(isopropylimino)-4-(p-tolyl)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674995
Dimethyl 4-(4-chlorophenyl)-1-isopropyl-6-(isopropylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674996
Diethyl-1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675009
Dimethyl 6-(butylimino)-1,4-diphenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675021
Dimethyl 1,4-diphenyl-6-(phenylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675025
Di-t-butyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675027
dimethyl 2-tert-butyl-1-isopentyl-4-phenyl-2H-pyridine-5,6-dicarboxylate
CID 168302775

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate (CID 146675026) is dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate is COC(=O)c1c(-c2ccccc2)c/c(=N\C2CCCCC2)n(C2CCCCC2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate?
The InChIKey is KXNBCSGNSKACMW-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-32-26(30)24-22(19-12-6-3-7-13-19)18-23(28-20-14-8-4-9-15-20)29(25(24)27(31)33-2)21-16-10-5-11-17-21/h3,6-7,12-13,18,20-21H,4-5,8-11,14-17H2,1-2H3/b28-23+.
What are the key properties of dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate?
dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclohexyl-6-cyclohexylimino-4-phenylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 146675026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).