dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C31H28N4O7 — CID 168644608

IUPACdimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)ccc2Nc2ccccc2OC)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H28N4O7/c1-39-24-13-9-8-12-22(24)34-21-15-14-19(29(36)40-2)16-23(21)35-27(31(38)42-4)26(30(37)41-3)25(20(17-32)28(35)33)18-10-6-5-7-11-18/h5-16,25,34H,33H2,1-4H3
InChIKeyCZAQCXCYJBFOCA-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.12
Rot. Bonds8

About dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644608) has the molecular formula C31H28N4O7 and a molecular weight of 568.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644608
Molecular FormulaC31H28N4O7
Molecular Weight568.59 g/mol
Exact Mass568.20
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)ccc2Nc2ccccc2OC)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H28N4O7/c1-39-24-13-9-8-12-22(24)34-21-15-14-19(29(36)40-2)16-23(21)35-27(31(38)42-4)26(30(37)41-3)25(20(17-32)28(35)33)18-10-6-5-7-11-18/h5-16,25,34H,33H2,1-4H3
InChIKeyCZAQCXCYJBFOCA-UHFFFAOYSA-N
XLogP4.12
TPSA153.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859
dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
dimethyl 6-amino-1-(2-carbamoyl-4,5-dimethoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644297
dimethyl 6-amino-5-cyano-1-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645843
dimethyl 6-amino-5-cyano-1-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641356
dimethyl 6-amino-1-(3-benzamido-4-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642027
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-(2-methoxydibenzofuran-3-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641364

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644608) is dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)OC)ccc2Nc2ccccc2OC)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is CZAQCXCYJBFOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O7/c1-39-24-13-9-8-12-22(24)34-21-15-14-19(29(36)40-2)16-23(21)35-27(31(38)42-4)26(30(37)41-3)25(20(17-32)28(35)33)18-10-6-5-7-11-18/h5-16,25,34H,33H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 568.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).