2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C20H28N2O3 — CID 155753251

IUPAC2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(cc3c1C(=O)NCC3)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C20H28N2O3/c1-12-17-13(9-10-21-19(17)23)11-16-18(12)25-20(2,24-16)14-5-7-15(8-6-14)22(3)4/h11,14-15H,5-10H2,1-4H3,(H,21,23)
InChIKeyBLLONLTWNCTVSH-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.89
Rot. Bonds2

About 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one

2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 155753251) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID155753251
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(cc3c1C(=O)NCC3)OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C20H28N2O3/c1-12-17-13(9-10-21-19(17)23)11-16-18(12)25-20(2,24-16)14-5-7-15(8-6-14)22(3)4/h11,14-15H,5-10H2,1-4H3,(H,21,23)
InChIKeyBLLONLTWNCTVSH-UHFFFAOYSA-N
XLogP2.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 155753251) is 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1c2c(cc3c1C(=O)NCC3)OC(C)(C1CCC(N(C)C)CC1)O2.
What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is BLLONLTWNCTVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-12-17-13(9-10-21-19(17)23)11-16-18(12)25-20(2,24-16)14-5-7-15(8-6-14)22(3)4/h11,14-15H,5-10H2,1-4H3,(H,21,23).
What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 344.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 155753251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).