ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate

C27H26N2O3 — CID 10693718

IUPACethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=C(c2ccccc2)NC(=O)[C@@]1(Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-3-32-25(30)23-18-24(20-10-6-4-7-11-20)28-26(31)27(23,21-12-8-5-9-13-21)29-22-16-14-19(2)15-17-22/h4-18,23,29H,3H2,1-2H3,(H,28,31)/t23-,27+/m0/s1
InChIKeyYJJISTRLPLWJIB-WNCULLNHSA-N
MW426.52 g/mol
LogP4.65
Rot. Bonds6

About ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate

ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate (PubChem CID 10693718) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate
PubChem CID10693718
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Nameethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=C(c2ccccc2)NC(=O)[C@@]1(Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-3-32-25(30)23-18-24(20-10-6-4-7-11-20)28-26(31)27(23,21-12-8-5-9-13-21)29-22-16-14-19(2)15-17-22/h4-18,23,29H,3H2,1-2H3,(H,28,31)/t23-,27+/m0/s1
InChIKeyYJJISTRLPLWJIB-WNCULLNHSA-N
XLogP4.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate (CID 10693718) is ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate is CCOC(=O)[C@@H]1C=C(c2ccccc2)NC(=O)[C@@]1(Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate?
The InChIKey is YJJISTRLPLWJIB-WNCULLNHSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-32-25(30)23-18-24(20-10-6-4-7-11-20)28-26(31)27(23,21-12-8-5-9-13-21)29-22-16-14-19(2)15-17-22/h4-18,23,29H,3H2,1-2H3,(H,28,31)/t23-,27+/m0/s1.
What are the key properties of ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate?
ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-(4-methylanilino)-2-oxo-3,6-diphenyl-1,4-dihydropyridine-4-carboxylate is sourced from PubChem (CID 10693718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).