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

C29H30N4O8 — CID 168644136

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

dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644136) has the molecular formula C29H30N4O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168644136
• Molecular Formula: C29H30N4O8
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C29H30N4O8/c1-37-22-15-19(9-10-21(22)41-17-23(34)32-11-13-40-14-12-32)33-26(29(36)39-3)25(28(35)38-2)24(20(16-30)27(33)31)18-7-5-4-6-8-18/h4-10,15,24H,11-14,17,31H2,1-3H3
• InChIKey: XNEASLPNSYMNHB-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 153.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644136) is dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

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

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C(N)=C(C#N)C1c1ccccc1.

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

The InChIKey is XNEASLPNSYMNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O8/c1-37-22-15-19(9-10-21(22)41-17-23(34)32-11-13-40-14-12-32)33-26(29(36)39-3)25(28(35)38-2)24(20(16-30)27(33)31)18-7-5-4-6-8-18/h4-10,15,24H,11-14,17,31H2,1-3H3.

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

dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 562.58 g/mol, XLogP of 1.83, 8 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-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).