dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H30N6O8 — CID 168643200

IUPACdimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3C(N)=C(C#N)C(c4ccccc4)C(C(=O)OC)=C3C(=O)OC)c2)CC1
InChIInChI=1S/C29H30N6O8/c1-4-43-29(38)33-14-12-32(13-15-33)19-10-11-21(35(39)40)22(16-19)34-25(28(37)42-3)24(27(36)41-2)23(20(17-30)26(34)31)18-8-6-5-7-9-18/h5-11,16,23H,4,12-15,31H2,1-3H3
InChIKeyCADGTNWNTPABME-UHFFFAOYSA-N
MW590.59 g/mol
LogP2.77
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643200) has the molecular formula C29H30N6O8 and a molecular weight of 590.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643200
Molecular FormulaC29H30N6O8
Molecular Weight590.59 g/mol
Exact Mass590.21
IUPAC Namedimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3C(N)=C(C#N)C(c4ccccc4)C(C(=O)OC)=C3C(=O)OC)c2)CC1
InChIInChI=1S/C29H30N6O8/c1-4-43-29(38)33-14-12-32(13-15-33)19-10-11-21(35(39)40)22(16-19)34-25(28(37)42-3)24(27(36)41-2)23(20(17-30)26(34)31)18-8-6-5-7-9-18/h5-11,16,23H,4,12-15,31H2,1-3H3
InChIKeyCADGTNWNTPABME-UHFFFAOYSA-N
XLogP2.77
TPSA181.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-(5-ethoxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641484
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642197
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584
dimethyl 6-amino-1-(5-carbamoyl-2-methyl-3-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642925
dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643263
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642969
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642557
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643200) is dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3C(N)=C(C#N)C(c4ccccc4)C(C(=O)OC)=C3C(=O)OC)c2)CC1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is CADGTNWNTPABME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O8/c1-4-43-29(38)33-14-12-32(13-15-33)19-10-11-21(35(39)40)22(16-19)34-25(28(37)42-3)24(27(36)41-2)23(20(17-30)26(34)31)18-8-6-5-7-9-18/h5-11,16,23H,4,12-15,31H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 590.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).