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

C37H48N4O5S — CID 168986045

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

2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986045) has the molecular formula C37H48N4O5S and a molecular weight of 660.88 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986045
• Molecular Formula: C37H48N4O5S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.33
• IUPAC Name: 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C37H48N4O5S/c1-23-19-32(47-6)31(36(43)39-23)21-38-35(42)29-20-30(26-9-7-25(8-10-26)22-41-15-17-44-18-16-41)34-33(24(29)2)45-37(3,46-34)27-11-13-28(14-12-27)40(4)5/h7-10,19-20,27-28H,11-18,21-22H2,1-6H3,(H,38,42)(H,39,43)
• InChIKey: WAKNLFMCXNBOIS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 168986045) is 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.

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

The InChIKey is WAKNLFMCXNBOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5S/c1-23-19-32(47-6)31(36(43)39-23)21-38-35(42)29-20-30(26-9-7-25(8-10-26)22-41-15-17-44-18-16-41)34-33(24(29)2)45-37(3,46-34)27-11-13-28(14-12-27)40(4)5/h7-10,19-20,27-28H,11-18,21-22H2,1-6H3,(H,38,42)(H,39,43).

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

2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 660.88 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).