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

C34H44N2O4 — CID 167546583

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

9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 167546583) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
• PubChem CID: 167546583
• Molecular Formula: C34H44N2O4
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.33
• IUPAC Name: 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
• SMILES: CC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3C3CC3)OC(C)(C35CCC(N(C)C)(CC3)CC5)O4)C2=O)C(=O)C1
• InChI: InChI=1S/C34H44N2O4/c1-20-17-21(2)25(26(37)18-20)19-36-16-9-24-27(31(36)38)22(3)29-30(28(24)23-7-8-23)40-32(4,39-29)33-10-13-34(14-11-33,15-12-33)35(5)6/h17,23H,7-16,18-19H2,1-6H3
• InChIKey: DYKNZTOMGVDVKR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 167546583) is 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

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

The canonical SMILES for 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is CC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3C3CC3)OC(C)(C35CCC(N(C)C)(CC3)CC5)O4)C2=O)C(=O)C1.

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

The InChIKey is DYKNZTOMGVDVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-20-17-21(2)25(26(37)18-20)19-36-16-9-24-27(31(36)38)22(3)29-30(28(24)23-7-8-23)40-32(4,39-29)33-10-13-34(14-11-33,15-12-33)35(5)6/h17,23H,7-16,18-19H2,1-6H3.

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

9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 544.74 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 167546583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).