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

C24H32ClNO5 — CID 165016982

IUPACtert-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
SMILESCc1c2c(c(Cl)c3c1C(=O)NCC3)OC(C)(C1CCC(CC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C24H32ClNO5/c1-13-18-16(10-11-26-22(18)28)19(25)21-20(13)30-24(5,31-21)15-8-6-14(7-9-15)12-17(27)29-23(2,3)4/h14-15H,6-12H2,1-5H3,(H,26,28)
InChIKeyKOOKODZVJYBLGG-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.96
Rot. Bonds3

About 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

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 (PubChem CID 165016982) has the molecular formula C24H32ClNO5 and a molecular weight of 449.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165016982
Molecular FormulaC24H32ClNO5
Molecular Weight449.98 g/mol
Exact Mass449.20
IUPAC Nametert-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
SMILESCc1c2c(c(Cl)c3c1C(=O)NCC3)OC(C)(C1CCC(CC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C24H32ClNO5/c1-13-18-16(10-11-26-22(18)28)19(25)21-20(13)30-24(5,31-21)15-8-6-14(7-9-15)12-17(27)29-23(2,3)4/h14-15H,6-12H2,1-5H3,(H,26,28)
InChIKeyKOOKODZVJYBLGG-UHFFFAOYSA-N
XLogP4.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(Cl)c3c1C(=O)NCC3)OC(C)(C1CCC(CC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of 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?
The InChIKey is KOOKODZVJYBLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO5/c1-13-18-16(10-11-26-22(18)28)19(25)21-20(13)30-24(5,31-21)15-8-6-14(7-9-15)12-17(27)29-23(2,3)4/h14-15H,6-12H2,1-5H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 449.98 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165016982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).