2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H28N2O3 — CID 163693915

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2
InChIInChI=1S/C19H28N2O3/c1-24-17-6-5-16-13-21(10-7-15(16)11-17)18(22)12-20-14-19(23)8-3-2-4-9-19/h5-6,11,20,23H,2-4,7-10,12-14H2,1H3
InChIKeyJVHOWKLNJJSBID-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.86
Rot. Bonds5

About 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 163693915) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID163693915
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2
InChIInChI=1S/C19H28N2O3/c1-24-17-6-5-16-13-21(10-7-15(16)11-17)18(22)12-20-14-19(23)8-3-2-4-9-19/h5-6,11,20,23H,2-4,7-10,12-14H2,1H3
InChIKeyJVHOWKLNJJSBID-UHFFFAOYSA-N
XLogP1.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 163693915) is 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is JVHOWKLNJJSBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-24-17-6-5-16-13-21(10-7-15(16)11-17)18(22)12-20-14-19(23)8-3-2-4-9-19/h5-6,11,20,23H,2-4,7-10,12-14H2,1H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 163693915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).