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

C28H28N4O6 — CID 168644049

IUPACdimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(CN3CCCC3=O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H28N4O6/c1-36-21-12-11-19(14-18(21)16-31-13-7-10-22(31)33)32-25(28(35)38-3)24(27(34)37-2)23(20(15-29)26(32)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,23H,7,10,13,16,30H2,1-3H3
InChIKeyLBHDIOAODKPNCX-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.72
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644049) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644049
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(CN3CCCC3=O)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H28N4O6/c1-36-21-12-11-19(14-18(21)16-31-13-7-10-22(31)33)32-25(28(35)38-3)24(27(34)37-2)23(20(15-29)26(32)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,23H,7,10,13,16,30H2,1-3H3
InChIKeyLBHDIOAODKPNCX-UHFFFAOYSA-N
XLogP2.72
TPSA135.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
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-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-1-(3-benzamido-4-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642027
dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644136
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641725
3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168644058

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644049) is dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(CN3CCCC3=O)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is LBHDIOAODKPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-36-21-12-11-19(14-18(21)16-31-13-7-10-22(31)33)32-25(28(35)38-3)24(27(34)37-2)23(20(15-29)26(32)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,23H,7,10,13,16,30H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 516.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-methoxy-3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).