tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate

C36H47NO6 — CID 167679378

IUPACtert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate
SMILESCC1=CC(C)=C(CN2CCc3c(C)c4c(c(C)c3C2=O)OC(C)(C23CCC(CC(=O)OC(C)(C)C)(CC2)CC3)O4)C(=O)C1
InChIInChI=1S/C36H47NO6/c1-21-17-22(2)26(27(38)18-21)20-37-16-9-25-23(3)30-31(24(4)29(25)32(37)40)43-34(8,42-30)36-13-10-35(11-14-36,12-15-36)19-28(39)41-33(5,6)7/h17H,9-16,18-20H2,1-8H3
InChIKeyVHHGEFBDDHNKBP-UHFFFAOYSA-N
MW589.77 g/mol
LogP7.10
Rot. Bonds5

About tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate

tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate (PubChem CID 167679378) has the molecular formula C36H47NO6 and a molecular weight of 589.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate
PubChem CID167679378
Molecular FormulaC36H47NO6
Molecular Weight589.77 g/mol
Exact Mass589.34
IUPAC Nametert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate
SMILESCC1=CC(C)=C(CN2CCc3c(C)c4c(c(C)c3C2=O)OC(C)(C23CCC(CC(=O)OC(C)(C)C)(CC2)CC3)O4)C(=O)C1
InChIInChI=1S/C36H47NO6/c1-21-17-22(2)26(27(38)18-21)20-37-16-9-25-23(3)30-31(24(4)29(25)32(37)40)43-34(8,42-30)36-13-10-35(11-14-36,12-15-36)19-28(39)41-33(5,6)7/h17H,9-16,18-20H2,1-8H3
InChIKeyVHHGEFBDDHNKBP-UHFFFAOYSA-N
XLogP7.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
2-(4-aminocyclohexyl)-9-chloro-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 165012879
9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-[4-[(3S)-3-hydroxy-2-oxopentyl]cyclohexyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 165063590
tert-butyl 2-[4-(9-chloro-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]acetate
CID 165016982
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CID 147687529
tert-butyl 2-(2-hydroxy-5-phenyloxolan-2-yl)acetate
CID 101360782
tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 177462092
7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate
CID 66997265
tert-butyl acetate;tert-butyl 2-(1-hydroxycyclopentyl)acetate;cyclopentanone;oxolane
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CID 125180263
tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate
CID 170913863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate?
The IUPAC name of tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate (CID 167679378) is tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate is CC1=CC(C)=C(CN2CCc3c(C)c4c(c(C)c3C2=O)OC(C)(C23CCC(CC(=O)OC(C)(C)C)(CC2)CC3)O4)C(=O)C1.
What is the InChIKey of tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate?
The InChIKey is VHHGEFBDDHNKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO6/c1-21-17-22(2)26(27(38)18-21)20-37-16-9-25-23(3)30-31(24(4)29(25)32(37)40)43-34(8,42-30)36-13-10-35(11-14-36,12-15-36)19-28(39)41-33(5,6)7/h17H,9-16,18-20H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate?
tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate has a molecular weight of 589.77 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate is sourced from PubChem (CID 167679378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).