methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

C24H23N3O5 — CID 70676562

IUPACmethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)/C=C1\[C@H](C(=O)OC)[C@@H](c2ccc(OC)cc2)C(C#N)=C(N)N1c1ccccc1
InChIInChI=1S/C24H23N3O5/c1-30-17-11-9-15(10-12-17)21-18(14-25)23(26)27(16-7-5-4-6-8-16)19(13-20(28)31-2)22(21)24(29)32-3/h4-13,21-22H,26H2,1-3H3/b19-13+/t21-,22-/m0/s1
InChIKeyQAGNCBJVGJFMDH-QVIJCIFESA-N
MW433.46 g/mol
LogP2.84
Rot. Bonds5

About methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 70676562) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
PubChem CID70676562
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)/C=C1\[C@H](C(=O)OC)[C@@H](c2ccc(OC)cc2)C(C#N)=C(N)N1c1ccccc1
InChIInChI=1S/C24H23N3O5/c1-30-17-11-9-15(10-12-17)21-18(14-25)23(26)27(16-7-5-4-6-8-16)19(13-20(28)31-2)22(21)24(29)32-3/h4-13,21-22H,26H2,1-3H3/b19-13+/t21-,22-/m0/s1
InChIKeyQAGNCBJVGJFMDH-QVIJCIFESA-N
XLogP2.84
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,3R,4S)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethylidene)-4-(2-methylphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate
CID 70676566
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333
6-amino-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-phenyl-3,4-dihydropyridine-5-carbonitrile
CID 15366597
methyl (3S,4R)-5-cyano-4-(4-methoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988756
methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988723
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
CID 102316122
methyl (2Z)-2-[5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
CID 6371287
methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate (CID 70676562) is methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate is COC(=O)/C=C1\[C@H](C(=O)OC)[C@@H](c2ccc(OC)cc2)C(C#N)=C(N)N1c1ccccc1.
What is the InChIKey of methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is QAGNCBJVGJFMDH-QVIJCIFESA-N. The full InChI is InChI=1S/C24H23N3O5/c1-30-17-11-9-15(10-12-17)21-18(14-25)23(26)27(16-7-5-4-6-8-16)19(13-20(28)31-2)22(21)24(29)32-3/h4-13,21-22H,26H2,1-3H3/b19-13+/t21-,22-/m0/s1.
What are the key properties of methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate?
methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).