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

C27H26N4O5 — CID 168641725

IUPACdimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3C(=O)CCC3C)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-16-9-14-21(32)30(16)18-10-12-19(13-11-18)31-24(27(34)36-3)23(26(33)35-2)22(20(15-28)25(31)29)17-7-5-4-6-8-17/h4-8,10-13,16,22H,9,14,29H2,1-3H3
InChIKeyFMZHBPOEGSJNES-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.10
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641725) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641725
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3C(=O)CCC3C)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-16-9-14-21(32)30(16)18-10-12-19(13-11-18)31-24(27(34)36-3)23(26(33)35-2)22(20(15-28)25(31)29)17-7-5-4-6-8-17/h4-8,10-13,16,22H,9,14,29H2,1-3H3
InChIKeyFMZHBPOEGSJNES-UHFFFAOYSA-N
XLogP3.10
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642386
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-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
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-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643572
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641725) is dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3C(=O)CCC3C)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FMZHBPOEGSJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16-9-14-21(32)30(16)18-10-12-19(13-11-18)31-24(27(34)36-3)23(26(33)35-2)22(20(15-28)25(31)29)17-7-5-4-6-8-17/h4-8,10-13,16,22H,9,14,29H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 486.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).