dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

C33H30N4O8 — CID 168644816

About dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 168644816) has the molecular formula C33H30N4O8 and a molecular weight of 610.62 g/mol. Its IUPAC name is dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
• PubChem CID: 168644816
• Molecular Formula: C33H30N4O8
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.21
• IUPAC Name: dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3c(C(=O)OC)c(C)nc(C)c3C(=O)OC)cc2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C33H30N4O8/c1-17-23(30(38)42-3)26(24(18(2)36-17)31(39)43-4)20-12-14-21(15-13-20)37-28(33(41)45-6)27(32(40)44-5)25(22(16-34)29(37)35)19-10-8-7-9-11-19/h7-15,25H,35H2,1-6H3
• InChIKey: KQGGRUGYVKLNLA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 171.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (CID 168644816) is dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3c(C(=O)OC)c(C)nc(C)c3C(=O)OC)cc2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?

The InChIKey is KQGGRUGYVKLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O8/c1-17-23(30(38)42-3)26(24(18(2)36-17)31(39)43-4)20-12-14-21(15-13-20)37-28(33(41)45-6)27(32(40)44-5)25(22(16-34)29(37)35)19-10-8-7-9-11-19/h7-15,25H,35H2,1-6H3.

What are the key properties of dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?

dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 610.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 168644816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).