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

C31H32N4O7 — CID 168643959

IUPACdimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)CC1
InChIInChI=1S/C31H32N4O7/c1-4-42-29(37)20-14-16-34(17-15-20)28(36)21-12-8-9-13-23(21)35-26(31(39)41-3)25(30(38)40-2)24(22(18-32)27(35)33)19-10-6-5-7-11-19/h5-13,20,24H,4,14-17,33H2,1-3H3
InChIKeyDPCNYOZVXPZOSH-UHFFFAOYSA-N
MW572.62 g/mol
LogP3.00
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643959) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643959
Molecular FormulaC31H32N4O7
Molecular Weight572.62 g/mol
Exact Mass572.23
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)CC1
InChIInChI=1S/C31H32N4O7/c1-4-42-29(37)20-14-16-34(17-15-20)28(36)21-12-8-9-13-23(21)35-26(31(39)41-3)25(30(38)40-2)24(22(18-32)27(35)33)19-10-6-5-7-11-19/h5-13,20,24H,4,14-17,33H2,1-3H3
InChIKeyDPCNYOZVXPZOSH-UHFFFAOYSA-N
XLogP3.00
TPSA152.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644906
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethylcarbamoyl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642398
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-5-cyano-1-[5-(4-ethoxycarbonylpiperazin-1-yl)-2-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643200
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 6-amino-5-cyano-1-[2-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643959) is dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1CCN(C(=O)c2ccccc2N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)CC1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DPCNYOZVXPZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-4-42-29(37)20-14-16-34(17-15-20)28(36)21-12-8-9-13-23(21)35-26(31(39)41-3)25(30(38)40-2)24(22(18-32)27(35)33)19-10-6-5-7-11-19/h5-13,20,24H,4,14-17,33H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 572.62 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).