methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate

C18H20N2O2 — CID 46914450

IUPACmethyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccccc2)C(C#N)=C(C)N1
InChIInChI=1S/C18H20N2O2/c1-4-8-15-17(18(21)22-3)16(13-9-6-5-7-10-13)14(11-19)12(2)20-15/h5-7,9-10,16,20H,4,8H2,1-3H3
InChIKeyLIWPBFULSCHDMB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.40
Rot. Bonds4

About methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914450) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914450
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namemethyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccccc2)C(C#N)=C(C)N1
InChIInChI=1S/C18H20N2O2/c1-4-8-15-17(18(21)22-3)16(13-9-6-5-7-10-13)14(11-19)12(2)20-15/h5-7,9-10,16,20H,4,8H2,1-3H3
InChIKeyLIWPBFULSCHDMB-UHFFFAOYSA-N
XLogP3.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 46914450) is methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OC)C(c2ccccc2)C(C#N)=C(C)N1.
What is the InChIKey of methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LIWPBFULSCHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-8-15-17(18(21)22-3)16(13-9-6-5-7-10-13)14(11-19)12(2)20-15/h5-7,9-10,16,20H,4,8H2,1-3H3.
What are the key properties of methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-methyl-4-phenyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).