dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C34H36N4O6 — CID 168643345

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

dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643345) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643345
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C34H36N4O6/c1-42-26-14-23(9-10-25(26)37-33(41)34-15-19-11-20(16-34)13-21(12-19)17-34)38-29(32(40)44-3)28(31(39)43-2)27(24(18-35)30(38)36)22-7-5-4-6-8-22/h4-10,14,19-21,27H,11-13,15-17,36H2,1-3H3,(H,37,41)
• InChIKey: MEHBETACUGWWMN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 143.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643345) is dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is MEHBETACUGWWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-42-26-14-23(9-10-25(26)37-33(41)34-15-19-11-20(16-34)13-21(12-19)17-34)38-29(32(40)44-3)28(31(39)43-2)27(24(18-35)30(38)36)22-7-5-4-6-8-22/h4-10,14,19-21,27H,11-13,15-17,36H2,1-3H3,(H,37,41).

What are the key properties of dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 596.68 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[4-(adamantane-1-carbonylamino)-3-methoxyphenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).