2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C31H45N3O4 — CID 166637149

About 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 166637149) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
• PubChem CID: 166637149
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
• SMILES: Cc1c2c(c(C)c3c1OC(C)(C14CCC(N(C)C)(CC1)CC4)O3)C(=O)N(CC1C(=O)NC(C)CC1C)CC2
• InChI: InChI=1S/C31H45N3O4/c1-18-16-19(2)32-27(35)23(18)17-34-15-8-22-20(3)25-26(21(4)24(22)28(34)36)38-29(5,37-25)30-9-12-31(13-10-30,14-11-30)33(6)7/h18-19,23H,8-17H2,1-7H3,(H,32,35)
• InChIKey: IZSBVVQJRLJDOI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

The IUPAC name of 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 166637149) is 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

What is the SMILES notation for 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

The canonical SMILES for 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1c2c(c(C)c3c1OC(C)(C14CCC(N(C)C)(CC1)CC4)O3)C(=O)N(CC1C(=O)NC(C)CC1C)CC2.

What is the InChIKey of 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

The InChIKey is IZSBVVQJRLJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-18-16-19(2)32-27(35)23(18)17-34-15-8-22-20(3)25-26(21(4)24(22)28(34)36)38-29(5,37-25)30-9-12-31(13-10-30,14-11-30)33(6)7/h18-19,23H,8-17H2,1-7H3,(H,32,35).

What are the key properties of 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?

2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 523.72 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4,9-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 166637149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).