1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

C24H36N2O2 — CID 91111798

IUPAC1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCOc1cc2c(cc1CN(C)C)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C24H36N2O2/c1-24(2)15-18-13-23(28-5)19(16-26(3)4)12-20(18)21(25-24)14-22(27)17-10-8-6-7-9-11-17/h12-13,17H,6-11,14-16H2,1-5H3
InChIKeyUSIRJWCXKLRPCH-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.81
Rot. Bonds6

About 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (PubChem CID 91111798) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
PubChem CID91111798
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCOc1cc2c(cc1CN(C)C)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C24H36N2O2/c1-24(2)15-18-13-23(28-5)19(16-26(3)4)12-20(18)21(25-24)14-22(27)17-10-8-6-7-9-11-17/h12-13,17H,6-11,14-16H2,1-5H3
InChIKeyUSIRJWCXKLRPCH-UHFFFAOYSA-N
XLogP4.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (CID 91111798) is 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is COc1cc2c(cc1CN(C)C)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2.
What is the InChIKey of 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The InChIKey is USIRJWCXKLRPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-24(2)15-18-13-23(28-5)19(16-26(3)4)12-20(18)21(25-24)14-22(27)17-10-8-6-7-9-11-17/h12-13,17H,6-11,14-16H2,1-5H3.
What are the key properties of 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone has a molecular weight of 384.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[7-[(dimethylamino)methyl]-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91111798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).