ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C30H32Cl2N2O6 — CID 5040796

About ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 5040796) has the molecular formula C30H32Cl2N2O6 and a molecular weight of 587.50 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 5040796
• Molecular Formula: C30H32Cl2N2O6
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.16
• IUPAC Name: ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)C(=O)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H32Cl2N2O6/c1-3-38-29(37)27-19(2)34(26(35)17-23(27)21-7-8-24(31)25(32)16-21)18-20-5-4-6-22(15-20)28(36)33-11-9-30(10-12-33)39-13-14-40-30/h4-8,15-16,23H,3,9-14,17-18H2,1-2H3
• InChIKey: PQYLBMYDMIQQRQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 5040796) is ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)C(=O)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is PQYLBMYDMIQQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O6/c1-3-38-29(37)27-19(2)34(26(35)17-23(27)21-7-8-24(31)25(32)16-21)18-20-5-4-6-22(15-20)28(36)33-11-9-30(10-12-33)39-13-14-40-30/h4-8,15-16,23H,3,9-14,17-18H2,1-2H3.

What are the key properties of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 587.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5040796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).