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

C31H29N3O4 — CID 168645333

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H29N3O4/c1-31(2,21-13-9-6-10-14-21)22-15-17-23(18-16-22)34-27(30(36)38-4)26(29(35)37-3)25(24(19-32)28(34)33)20-11-7-5-8-12-20/h5-18,25H,33H2,1-4H3
InChIKeyRNLULCGNNJSOQP-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.91
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645333) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168645333
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H29N3O4/c1-31(2,21-13-9-6-10-14-21)22-15-17-23(18-16-22)34-27(30(36)38-4)26(29(35)37-3)25(24(19-32)28(34)33)20-11-7-5-8-12-20/h5-18,25H,33H2,1-4H3
InChIKeyRNLULCGNNJSOQP-UHFFFAOYSA-N
XLogP4.91
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)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-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
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
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-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
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-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168645333) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)c3ccccc3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RNLULCGNNJSOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-31(2,21-13-9-6-10-14-21)22-15-17-23(18-16-22)34-27(30(36)38-4)26(29(35)37-3)25(24(19-32)28(34)33)20-11-7-5-8-12-20/h5-18,25H,33H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).