propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C25H26N2O3 — CID 46049253

IUPACpropan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(C)cc2)CC(=O)N1Cc1cccc(C#N)c1
InChIInChI=1S/C25H26N2O3/c1-16(2)30-25(29)24-18(4)27(15-20-7-5-6-19(12-20)14-26)23(28)13-22(24)21-10-8-17(3)9-11-21/h5-12,16,22H,13,15H2,1-4H3
InChIKeyTZDSNUBXABIXDB-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.61
Rot. Bonds5

About propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049253) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID46049253
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namepropan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(C)cc2)CC(=O)N1Cc1cccc(C#N)c1
InChIInChI=1S/C25H26N2O3/c1-16(2)30-25(29)24-18(4)27(15-20-7-5-6-19(12-20)14-26)23(28)13-22(24)21-10-8-17(3)9-11-21/h5-12,16,22H,13,15H2,1-4H3
InChIKeyTZDSNUBXABIXDB-UHFFFAOYSA-N
XLogP4.61
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 46049253) is propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(C)cc2)CC(=O)N1Cc1cccc(C#N)c1.
What is the InChIKey of propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is TZDSNUBXABIXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16(2)30-25(29)24-18(4)27(15-20-7-5-6-19(12-20)14-26)23(28)13-22(24)21-10-8-17(3)9-11-21/h5-12,16,22H,13,15H2,1-4H3.
What are the key properties of propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).