2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C38H51N5O4S — CID 168986038

About 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986038) has the molecular formula C38H51N5O4S and a molecular weight of 673.92 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986038
• Molecular Formula: C38H51N5O4S
• Molecular Weight: 673.92 g/mol
• Exact Mass: 673.37
• IUPAC Name: 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-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(-c2ccc(N3CC(C)CC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C38H51N5O4S/c1-22-15-23(2)21-43(20-22)33-14-9-26(18-39-33)30-17-29(36(44)40-19-31-32(48-8)16-24(3)41-37(31)45)25(4)34-35(30)47-38(5,46-34)27-10-12-28(13-11-27)42(6)7/h9,14,16-18,22-23,27-28H,10-13,15,19-21H2,1-8H3,(H,40,44)(H,41,45)
• InChIKey: NNTZPIBDXUSAHE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.92
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 168986038) is 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-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 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-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(-c2ccc(N3CC(C)CC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.

What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is NNTZPIBDXUSAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O4S/c1-22-15-23(2)21-43(20-22)33-14-9-26(18-39-33)30-17-29(36(44)40-19-31-32(48-8)16-24(3)41-37(31)45)25(4)34-35(30)47-38(5,46-34)27-10-12-28(13-11-27)42(6)7/h9,14,16-18,22-23,27-28H,10-13,15,19-21H2,1-8H3,(H,40,44)(H,41,45).

What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-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 673.92 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-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 168986038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).