5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C60H69N4O13P — CID 164917811

IUPAC5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCC2(C)COP(=O)(C3=C(C)NC(C)=C(C(=O)OCCN(Cc4ccccc4)c4ccccc4)C3c3cccc([N+](=O)[O-])c3)OC2)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C60H69N4O13P/c1-10-72-56(66)51-40(3)61-41(4)52(54(51)48-28-18-17-23-44(48)29-30-49(65)77-59(6,7)8)58(68)73-33-20-31-60(9)37-75-78(71,76-38-60)55-42(5)62-39(2)50(53(55)45-24-19-27-47(35-45)64(69)70)57(67)74-34-32-63(46-25-15-12-16-26-46)36-43-21-13-11-14-22-43/h11-19,21-30,35,53-54,61-62H,10,20,31-34,36-38H2,1-9H3/b30-29+
InChIKeyLMBIISAQUIIUQF-QVIHXGFCSA-N
MW1085.20 g/mol
LogP11.46
Rot. Bonds20

About 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 164917811) has the molecular formula C60H69N4O13P and a molecular weight of 1085.20 g/mol. Its IUPAC name is 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID164917811
Molecular FormulaC60H69N4O13P
Molecular Weight1085.20 g/mol
Exact Mass1084.46
IUPAC Name5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCC2(C)COP(=O)(C3=C(C)NC(C)=C(C(=O)OCCN(Cc4ccccc4)c4ccccc4)C3c3cccc([N+](=O)[O-])c3)OC2)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C60H69N4O13P/c1-10-72-56(66)51-40(3)61-41(4)52(54(51)48-28-18-17-23-44(48)29-30-49(65)77-59(6,7)8)58(68)73-33-20-31-60(9)37-75-78(71,76-38-60)55-42(5)62-39(2)50(53(55)45-24-19-27-47(35-45)64(69)70)57(67)74-34-32-63(46-25-15-12-16-26-46)36-43-21-13-11-14-22-43/h11-19,21-30,35,53-54,61-62H,10,20,31-34,36-38H2,1-9H3/b30-29+
InChIKeyLMBIISAQUIIUQF-QVIHXGFCSA-N
XLogP11.46
TPSA211.17 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.20
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol
CID 15680981
2-[benzyl(methyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 11757713
2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carboxylate
CID 3204
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrate;dihydrochloride
CID 174856611
3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10259267
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride
CID 160992588
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551
2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3079097
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326628
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 164917811) is 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCC2(C)COP(=O)(C3=C(C)NC(C)=C(C(=O)OCCN(Cc4ccccc4)c4ccccc4)C3c3cccc([N+](=O)[O-])c3)OC2)C1c1ccccc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LMBIISAQUIIUQF-QVIHXGFCSA-N. The full InChI is InChI=1S/C60H69N4O13P/c1-10-72-56(66)51-40(3)61-41(4)52(54(51)48-28-18-17-23-44(48)29-30-49(65)77-59(6,7)8)58(68)73-33-20-31-60(9)37-75-78(71,76-38-60)55-42(5)62-39(2)50(53(55)45-24-19-27-47(35-45)64(69)70)57(67)74-34-32-63(46-25-15-12-16-26-46)36-43-21-13-11-14-22-43/h11-19,21-30,35,53-54,61-62H,10,20,31-34,36-38H2,1-9H3/b30-29+.
What are the key properties of 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 1085.20 g/mol, XLogP of 11.46, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[2-[5-[2-(N-benzylanilino)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 164917811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).