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

C35H30N4O8 — CID 168644210

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

dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644210) has the molecular formula C35H30N4O8 and a molecular weight of 634.65 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168644210
• Molecular Formula: C35H30N4O8
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.21
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: CCOC(=O)C(Cc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C35H30N4O8/c1-4-47-33(42)26(39-31(40)23-12-8-9-13-24(23)32(39)41)18-20-14-16-22(17-15-20)38-29(35(44)46-3)28(34(43)45-2)27(25(19-36)30(38)37)21-10-6-5-7-11-21/h5-17,26-27H,4,18,37H2,1-3H3
• InChIKey: RHSLIHIGEATQTB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 169.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644210) is dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C(Cc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is RHSLIHIGEATQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O8/c1-4-47-33(42)26(39-31(40)23-12-8-9-13-24(23)32(39)41)18-20-14-16-22(17-15-20)38-29(35(44)46-3)28(34(43)45-2)27(25(19-36)30(38)37)21-10-6-5-7-11-21/h5-17,26-27H,4,18,37H2,1-3H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 634.65 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[4-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxy-3-oxopropyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).