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

C37H40N4O9 — CID 168644901

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

dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644901) has the molecular formula C37H40N4O9 and a molecular weight of 684.75 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168644901
• Molecular Formula: C37H40N4O9
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.28
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
• InChI: InChI=1S/C37H40N4O9/c1-20(2)50-36(44)28-22(4)40-21(3)27(35(43)49-17-16-46-5)30(28)24-14-11-15-25(18-24)41-32(37(45)48-7)31(34(42)47-6)29(26(19-38)33(41)39)23-12-9-8-10-13-23/h8-15,18,20,29-30,40H,16-17,39H2,1-7H3
• InChIKey: SCAIEAYZCYQOLM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 179.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644901) is dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is SCAIEAYZCYQOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O9/c1-20(2)50-36(44)28-22(4)40-21(3)27(35(43)49-17-16-46-5)30(28)24-14-11-15-25(18-24)41-32(37(45)48-7)31(34(42)47-6)29(26(19-38)33(41)39)23-12-9-8-10-13-23/h8-15,18,20,29-30,40H,16-17,39H2,1-7H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 684.75 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).