ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate

C26H28ClN3O4 — CID 142173532

IUPACethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2Cl)/C(=C/NC(=O)OCc2ccccc2)C(N)=N1
InChIInChI=1S/C26H28ClN3O4/c1-3-10-21-23(25(31)33-4-2)22(18-13-8-9-14-20(18)27)19(24(28)30-21)15-29-26(32)34-16-17-11-6-5-7-12-17/h5-9,11-15,22H,3-4,10,16H2,1-2H3,(H2,28,30)(H,29,32)/b19-15-
InChIKeyOOAVNRYTPSGEIW-CYVLTUHYSA-N
MW481.98 g/mol
LogP5.22
Rot. Bonds8

About ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate

ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate (PubChem CID 142173532) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate
PubChem CID142173532
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Nameethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2Cl)/C(=C/NC(=O)OCc2ccccc2)C(N)=N1
InChIInChI=1S/C26H28ClN3O4/c1-3-10-21-23(25(31)33-4-2)22(18-13-8-9-14-20(18)27)19(24(28)30-21)15-29-26(32)34-16-17-11-6-5-7-12-17/h5-9,11-15,22H,3-4,10,16H2,1-2H3,(H2,28,30)(H,29,32)/b19-15-
InChIKeyOOAVNRYTPSGEIW-CYVLTUHYSA-N
XLogP5.22
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173588
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142159656
diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831142
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 158825538
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl 3-amino-6-chloro-2-propylbenzoate
CID 90908989

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate (CID 142173532) is ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2Cl)/C(=C/NC(=O)OCc2ccccc2)C(N)=N1.
What is the InChIKey of ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate?
The InChIKey is OOAVNRYTPSGEIW-CYVLTUHYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-3-10-21-23(25(31)33-4-2)22(18-13-8-9-14-20(18)27)19(24(28)30-21)15-29-26(32)34-16-17-11-6-5-7-12-17/h5-9,11-15,22H,3-4,10,16H2,1-2H3,(H2,28,30)(H,29,32)/b19-15-.
What are the key properties of ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate?
ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 142173532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).