2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C20H28ClNO2 — CID 59396587

IUPAC2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)(O)c1ccc2c(c1)CCN(C(=O)CCl)C2C1CCCCC1
InChIInChI=1S/C20H28ClNO2/c1-20(2,24)16-8-9-17-15(12-16)10-11-22(18(23)13-21)19(17)14-6-4-3-5-7-14/h8-9,12,14,19,24H,3-7,10-11,13H2,1-2H3
InChIKeyLOJIHLDWEWMOMI-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.16
Rot. Bonds3

About 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396587) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396587
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)(O)c1ccc2c(c1)CCN(C(=O)CCl)C2C1CCCCC1
InChIInChI=1S/C20H28ClNO2/c1-20(2,24)16-8-9-17-15(12-16)10-11-22(18(23)13-21)19(17)14-6-4-3-5-7-14/h8-9,12,14,19,24H,3-7,10-11,13H2,1-2H3
InChIKeyLOJIHLDWEWMOMI-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396587) is 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)(O)c1ccc2c(c1)CCN(C(=O)CCl)C2C1CCCCC1.
What is the InChIKey of 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is LOJIHLDWEWMOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-20(2,24)16-8-9-17-15(12-16)10-11-22(18(23)13-21)19(17)14-6-4-3-5-7-14/h8-9,12,14,19,24H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 349.90 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).