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

C29H24N6O4 — CID 168641646

IUPACdimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cn3nnc4ccccc43)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H24N6O4/c1-38-28(36)25-24(19-8-4-3-5-9-19)21(16-30)27(31)35(26(25)29(37)39-2)20-14-12-18(13-15-20)17-34-23-11-7-6-10-22(23)32-33-34/h3-15,24H,17,31H2,1-2H3
InChIKeyMZTQPGGEQIPSKK-UHFFFAOYSA-N
MW520.55 g/mol
LogP3.38
Rot. Bonds6

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

dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641646) has the molecular formula C29H24N6O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641646
Molecular FormulaC29H24N6O4
Molecular Weight520.55 g/mol
Exact Mass520.19
IUPAC Namedimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cn3nnc4ccccc43)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H24N6O4/c1-38-28(36)25-24(19-8-4-3-5-9-19)21(16-30)27(31)35(26(25)29(37)39-2)20-14-12-18(13-15-20)17-34-23-11-7-6-10-22(23)32-33-34/h3-15,24H,17,31H2,1-2H3
InChIKeyMZTQPGGEQIPSKK-UHFFFAOYSA-N
XLogP3.38
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-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-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
CID 168645371
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-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645028
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641646) is dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cn3nnc4ccccc43)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is MZTQPGGEQIPSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O4/c1-38-28(36)25-24(19-8-4-3-5-9-19)21(16-30)27(31)35(26(25)29(37)39-2)20-14-12-18(13-15-20)17-34-23-11-7-6-10-22(23)32-33-34/h3-15,24H,17,31H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 520.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[4-(benzotriazol-1-ylmethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).