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

C31H37N3O4 — CID 168645068

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H37N3O4/c1-17(2)21-14-22(18(3)4)27(23(15-21)19(5)6)34-28(31(36)38-8)26(30(35)37-7)25(24(16-32)29(34)33)20-12-10-9-11-13-20/h9-15,17-19,25H,33H2,1-8H3
InChIKeyQCBDSNKFIDYYOV-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.95
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645068) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168645068
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C31H37N3O4/c1-17(2)21-14-22(18(3)4)27(23(15-21)19(5)6)34-28(31(36)38-8)26(30(35)37-7)25(24(16-32)29(34)33)20-12-10-9-11-13-20/h9-15,17-19,25H,33H2,1-8H3
InChIKeyQCBDSNKFIDYYOV-UHFFFAOYSA-N
XLogP5.95
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642266
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-1-[3,5-bis(propan-2-yloxycarbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645628
dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641522
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168645068) is dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is QCBDSNKFIDYYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-17(2)21-14-22(18(3)4)27(23(15-21)19(5)6)34-28(31(36)38-8)26(30(35)37-7)25(24(16-32)29(34)33)20-12-10-9-11-13-20/h9-15,17-19,25H,33H2,1-8H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 515.65 g/mol, XLogP of 5.95, 7 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-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).