ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate

C17H24N2O2 — CID 19374805

IUPACethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CNC(C)=C(C#N)C1C1CCCCCC1
InChIInChI=1S/C17H24N2O2/c1-3-21-17(20)15-11-19-12(2)14(10-18)16(15)13-8-6-4-5-7-9-13/h11,13,16,19H,3-9H2,1-2H3
InChIKeyMHHWTUWEGKCVHH-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.42
Rot. Bonds3

About ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19374805) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19374805
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CNC(C)=C(C#N)C1C1CCCCCC1
InChIInChI=1S/C17H24N2O2/c1-3-21-17(20)15-11-19-12(2)14(10-18)16(15)13-8-6-4-5-7-9-13/h11,13,16,19H,3-9H2,1-2H3
InChIKeyMHHWTUWEGKCVHH-UHFFFAOYSA-N
XLogP3.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
CID 173342495
5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22857133
ethyl 2-[(carbamothioylamino)methyl]-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 173345433
ethyl (1S,8S)-bicyclo[6.2.0]dec-9-ene-9-carboxylate
CID 102411878
ethyl 3-cyano-2-hydroxy-6-methyl-1,2-dihydropyridine-4-carboxylate
CID 167440087
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67787426
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92981422
ethyl 5-cyano-2-oxo-6-piperidin-1-yl-1H-pyridine-3-carboxylate
CID 14616716
ethyl 3-(cyclohexylmethyl)-5-methyl-1,2-dihydrotriazol-2-ium-4-carboxylate
CID 144678628
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69045635
ethyl 1-(cyclohexylmethyl)-2,4-dimethyldiazete-3-carboxylate
CID 90330259

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 19374805) is ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=CNC(C)=C(C#N)C1C1CCCCCC1.
What is the InChIKey of ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MHHWTUWEGKCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-21-17(20)15-11-19-12(2)14(10-18)16(15)13-8-6-4-5-7-9-13/h11,13,16,19H,3-9H2,1-2H3.
What are the key properties of ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19374805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).