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

C30H42BrN3O4 — CID 166637148

IUPAC9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(c(Br)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)OC(C)(C13CCC(N(C)C)(CC1)CC3)O2
InChIInChI=1S/C30H42BrN3O4/c1-17-15-18(2)32-26(35)21(17)16-34-14-7-20-22(27(34)36)19(3)24-25(23(20)31)38-28(4,37-24)29-8-11-30(12-9-29,13-10-29)33(5)6/h17-18,21H,7-16H2,1-6H3,(H,32,35)
InChIKeyDAMOHGMSBZAHSW-UHFFFAOYSA-N
MW588.59 g/mol
LogP5.06
Rot. Bonds4

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

9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 166637148) has the molecular formula C30H42BrN3O4 and a molecular weight of 588.59 g/mol. Its IUPAC name is 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID166637148
Molecular FormulaC30H42BrN3O4
Molecular Weight588.59 g/mol
Exact Mass587.24
IUPAC Name9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(c(Br)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)OC(C)(C13CCC(N(C)C)(CC1)CC3)O2
InChIInChI=1S/C30H42BrN3O4/c1-17-15-18(2)32-26(35)21(17)16-34-14-7-20-22(27(34)36)19(3)24-25(23(20)31)38-28(4,37-24)29-8-11-30(12-9-29,13-10-29)33(5)6/h17-18,21H,7-16H2,1-6H3,(H,32,35)
InChIKeyDAMOHGMSBZAHSW-UHFFFAOYSA-N
XLogP5.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 166637148) is 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1c2c(c(Br)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)OC(C)(C13CCC(N(C)C)(CC1)CC3)O2.
What is the InChIKey of 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is DAMOHGMSBZAHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN3O4/c1-17-15-18(2)32-26(35)21(17)16-34-14-7-20-22(27(34)36)19(3)24-25(23(20)31)38-28(4,37-24)29-8-11-30(12-9-29,13-10-29)33(5)6/h17-18,21H,7-16H2,1-6H3,(H,32,35).
What are the key properties of 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 588.59 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 166637148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).