1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone

C22H32N2O2 — CID 90838720

IUPAC1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
SMILESCNCc1cc2c(cc1OC)CC(C)(C)N=C2CC(=O)C1CCCCC1
InChIInChI=1S/C22H32N2O2/c1-22(2)13-16-11-21(26-4)17(14-23-3)10-18(16)19(24-22)12-20(25)15-8-6-5-7-9-15/h10-11,15,23H,5-9,12-14H2,1-4H3
InChIKeyKCVQEMQIMGXTLR-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.08
Rot. Bonds6

About 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone

1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone (PubChem CID 90838720) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
PubChem CID90838720
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
SMILESCNCc1cc2c(cc1OC)CC(C)(C)N=C2CC(=O)C1CCCCC1
InChIInChI=1S/C22H32N2O2/c1-22(2)13-16-11-21(26-4)17(14-23-3)10-18(16)19(24-22)12-20(25)15-8-6-5-7-9-15/h10-11,15,23H,5-9,12-14H2,1-4H3
InChIKeyKCVQEMQIMGXTLR-UHFFFAOYSA-N
XLogP4.08
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone (CID 90838720) is 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone is CNCc1cc2c(cc1OC)CC(C)(C)N=C2CC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
The InChIKey is KCVQEMQIMGXTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-22(2)13-16-11-21(26-4)17(14-23-3)10-18(16)19(24-22)12-20(25)15-8-6-5-7-9-15/h10-11,15,23H,5-9,12-14H2,1-4H3.
What are the key properties of 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone has a molecular weight of 356.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[6-methoxy-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 90838720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).