2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone

C20H26ClNO — CID 91128294

IUPAC2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(CC(=O)C2CCCCCC2)=N1
InChIInChI=1S/C20H26ClNO/c1-20(2)13-15-11-16(21)9-10-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyVDRNVSJPCWAFJM-UHFFFAOYSA-N
MW331.89 g/mol
LogP5.39
Rot. Bonds3

About 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone

2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone (PubChem CID 91128294) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone.

Molecular Properties

Compound Name2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone
PubChem CID91128294
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(CC(=O)C2CCCCCC2)=N1
InChIInChI=1S/C20H26ClNO/c1-20(2)13-15-11-16(21)9-10-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyVDRNVSJPCWAFJM-UHFFFAOYSA-N
XLogP5.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone?
The IUPAC name of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone (CID 91128294) is 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone.
What is the SMILES notation for 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone?
The canonical SMILES for 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone is CC1(C)Cc2cc(Cl)ccc2C(CC(=O)C2CCCCCC2)=N1.
What is the InChIKey of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone?
The InChIKey is VDRNVSJPCWAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-20(2)13-15-11-16(21)9-10-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3.
What are the key properties of 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone?
2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone has a molecular weight of 331.89 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone is sourced from PubChem (CID 91128294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).