2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C31H39ClN4O5S — CID 166743879

About 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743879) has the molecular formula C31H39ClN4O5S and a molecular weight of 615.20 g/mol. Its IUPAC name is 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743879
• Molecular Formula: C31H39ClN4O5S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.23
• IUPAC Name: 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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(NC34CC(C3)N(C(C)=O)C4)CC1)O2
• InChI: InChI=1S/C31H39ClN4O5S/c1-16-10-25(42-5)23(29(39)34-16)14-33-28(38)22-11-24(32)27-26(17(22)2)40-30(4,41-27)19-6-8-20(9-7-19)35-31-12-21(13-31)36(15-31)18(3)37/h10-11,19-21,35H,6-9,12-15H2,1-5H3,(H,33,38)(H,34,39)
• InChIKey: VRLCEKUPRGPVCK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 166743879) is 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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(NC34CC(C3)N(C(C)=O)C4)CC1)O2.

What is the InChIKey of 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is VRLCEKUPRGPVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O5S/c1-16-10-25(42-5)23(29(39)34-16)14-33-28(38)22-11-24(32)27-26(17(22)2)40-30(4,41-27)19-6-8-20(9-7-19)35-31-12-21(13-31)36(15-31)18(3)37/h10-11,19-21,35H,6-9,12-15H2,1-5H3,(H,33,38)(H,34,39).

What are the key properties of 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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 615.20 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-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 166743879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).