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

C27H28N4O4 — CID 168642083

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CN3CCCC3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H28N4O4/c1-34-26(32)23-22(19-8-4-3-5-9-19)21(16-28)25(29)31(24(23)27(33)35-2)20-12-10-18(11-13-20)17-30-14-6-7-15-30/h3-5,8-13,22H,6-7,14-15,17,29H2,1-2H3
InChIKeyBXFKQOOAHNDXOC-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.18
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642083) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168642083
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CN3CCCC3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H28N4O4/c1-34-26(32)23-22(19-8-4-3-5-9-19)21(16-28)25(29)31(24(23)27(33)35-2)20-12-10-18(11-13-20)17-30-14-6-7-15-30/h3-5,8-13,22H,6-7,14-15,17,29H2,1-2H3
InChIKeyBXFKQOOAHNDXOC-UHFFFAOYSA-N
XLogP3.18
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641646
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
CID 168645371
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-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
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-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168642083) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(CN3CCCC3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is BXFKQOOAHNDXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-26(32)23-22(19-8-4-3-5-9-19)21(16-28)25(29)31(24(23)27(33)35-2)20-12-10-18(11-13-20)17-30-14-6-7-15-30/h3-5,8-13,22H,6-7,14-15,17,29H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 472.55 g/mol, XLogP of 3.18, 6 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-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).