tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate

C27H34N2O6 — CID 167261752

About tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate (PubChem CID 167261752) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate
• PubChem CID: 167261752
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate
• SMILES: Cc1c2c(c(-c3ccco3)c3c1C(=O)NCC3)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
• InChI: InChI=1S/C27H34N2O6/c1-15-20-18(12-13-28-24(20)30)21(19-7-6-14-32-19)23-22(15)33-27(5,34-23)16-8-10-17(11-9-16)29-25(31)35-26(2,3)4/h6-7,14,16-17H,8-13H2,1-5H3,(H,28,30)(H,29,31)
• InChIKey: ZUHMJWGUTWMNIV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate (CID 167261752) is tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate is Cc1c2c(c(-c3ccco3)c3c1C(=O)NCC3)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.

What is the InChIKey of tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

The InChIKey is ZUHMJWGUTWMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-15-20-18(12-13-28-24(20)30)21(19-7-6-14-32-19)23-22(15)33-27(5,34-23)16-8-10-17(11-9-16)29-25(31)35-26(2,3)4/h6-7,14,16-17H,8-13H2,1-5H3,(H,28,30)(H,29,31).

What are the key properties of tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167261752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).