1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

C22H32N2O — CID 91314046

IUPAC1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCN(C)c1ccc2c(c1)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C22H32N2O/c1-22(2)15-17-11-12-18(24(3)4)13-19(17)20(23-22)14-21(25)16-9-7-5-6-8-10-16/h11-13,16H,5-10,14-15H2,1-4H3
InChIKeyZIIAQPCDMOPUEI-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.81
Rot. Bonds4

About 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (PubChem CID 91314046) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
PubChem CID91314046
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCN(C)c1ccc2c(c1)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C22H32N2O/c1-22(2)15-17-11-12-18(24(3)4)13-19(17)20(23-22)14-21(25)16-9-7-5-6-8-10-16/h11-13,16H,5-10,14-15H2,1-4H3
InChIKeyZIIAQPCDMOPUEI-UHFFFAOYSA-N
XLogP4.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (CID 91314046) is 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is CN(C)c1ccc2c(c1)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2.
What is the InChIKey of 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The InChIKey is ZIIAQPCDMOPUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-22(2)15-17-11-12-18(24(3)4)13-19(17)20(23-22)14-21(25)16-9-7-5-6-8-10-16/h11-13,16H,5-10,14-15H2,1-4H3.
What are the key properties of 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone has a molecular weight of 340.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).