bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C43H46Cl2N4O10 — CID 70386405

About bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70386405) has the molecular formula C43H46Cl2N4O10 and a molecular weight of 849.77 g/mol. Its IUPAC name is bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70386405
• Molecular Formula: C43H46Cl2N4O10
• Molecular Weight: 849.77 g/mol
• Exact Mass: 848.26
• IUPAC Name: bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)=C(C)N1
• InChI: InChI=1S/C43H46Cl2N4O10/c1-27-37(40(50)54-23-35-25-56-42(58-35)14-18-47(19-15-42)32-10-6-30(44)7-11-32)39(29-4-3-5-34(22-29)49(52)53)38(28(2)46-27)41(51)55-24-36-26-57-43(59-36)16-20-48(21-17-43)33-12-8-31(45)9-13-33/h3-13,22,35-36,39,46H,14-21,23-26H2,1-2H3
• InChIKey: LNTPKIVIRNSSKS-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 151.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70386405) is bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)=C(C)N1.

What is the InChIKey of bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LNTPKIVIRNSSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl2N4O10/c1-27-37(40(50)54-23-35-25-56-42(58-35)14-18-47(19-15-42)32-10-6-30(44)7-11-32)39(29-4-3-5-34(22-29)49(52)53)38(28(2)46-27)41(51)55-24-36-26-57-43(59-36)16-20-48(21-17-43)33-12-8-31(45)9-13-33/h3-13,22,35-36,39,46H,14-21,23-26H2,1-2H3.

What are the key properties of bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 849.77 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70386405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).