7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C31H40ClN3O6S2 — CID 166743830

About 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743830) has the molecular formula C31H40ClN3O6S2 and a molecular weight of 650.26 g/mol. Its IUPAC name is 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743830
• Molecular Formula: C31H40ClN3O6S2
• Molecular Weight: 650.26 g/mol
• Exact Mass: 649.20
• IUPAC Name: 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CCC4(CCS(=O)(=O)C4)C3)CC1)O2
• InChI: InChI=1S/C31H40ClN3O6S2/c1-18-13-25(42-4)23(29(37)34-18)15-33-28(36)22-14-24(32)27-26(19(22)2)40-30(3,41-27)20-5-7-21(8-6-20)35-11-9-31(16-35)10-12-43(38,39)17-31/h13-14,20-21H,5-12,15-17H2,1-4H3,(H,33,36)(H,34,37)
• InChIKey: IRDIKNFHDXRWIF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.26
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 166743830) is 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CCC4(CCS(=O)(=O)C4)C3)CC1)O2.

What is the InChIKey of 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is IRDIKNFHDXRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O6S2/c1-18-13-25(42-4)23(29(37)34-18)15-33-28(36)22-14-24(32)27-26(19(22)2)40-30(3,41-27)20-5-7-21(8-6-20)35-11-9-31(16-35)10-12-43(38,39)17-31/h13-14,20-21H,5-12,15-17H2,1-4H3,(H,33,36)(H,34,37).

What are the key properties of 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 650.26 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[4.4]nonan-7-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).