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

C29H30N4O5 — CID 168642329

IUPACdimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(NC(=O)C3CCCC3)c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H30N4O5/c1-17-21(32-27(34)19-12-7-8-13-19)14-9-15-22(17)33-25(29(36)38-3)24(28(35)37-2)23(20(16-30)26(33)31)18-10-5-4-6-11-18/h4-6,9-11,14-15,19,23H,7-8,12-13,31H2,1-3H3,(H,32,34)
InChIKeyAQKQOVULBTTYBT-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.02
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642329) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642329
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(NC(=O)C3CCCC3)c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H30N4O5/c1-17-21(32-27(34)19-12-7-8-13-19)14-9-15-22(17)33-25(29(36)38-3)24(28(35)37-2)23(20(16-30)26(33)31)18-10-5-4-6-11-18/h4-6,9-11,14-15,19,23H,7-8,12-13,31H2,1-3H3,(H,32,34)
InChIKeyAQKQOVULBTTYBT-UHFFFAOYSA-N
XLogP4.02
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-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-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
dimethyl 6-amino-5-cyano-1-[3-(cyclopropanecarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641851
dimethyl 6-amino-5-cyano-1-[2-[(2-methylphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641277
dimethyl 1-(3-acetamido-2,4-dimethylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642911
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
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-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642329) is dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(NC(=O)C3CCCC3)c2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is AQKQOVULBTTYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-17-21(32-27(34)19-12-7-8-13-19)14-9-15-22(17)33-25(29(36)38-3)24(28(35)37-2)23(20(16-30)26(33)31)18-10-5-4-6-11-18/h4-6,9-11,14-15,19,23H,7-8,12-13,31H2,1-3H3,(H,32,34).
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-(cyclopentanecarbonylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).