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

C24H30N2O2 — CID 59396246

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H30N2O2/c27-22(17-25-18-24(28)14-7-2-8-15-24)26-16-13-19-9-5-6-12-21(19)23(26)20-10-3-1-4-11-20/h1,3-6,9-12,23,25,28H,2,7-8,13-18H2/t23-/m0/s1
InChIKeyRZHSOGCIFDIEFG-QHCPKHFHSA-N
MW378.52 g/mol
LogP3.45
Rot. Bonds5

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

2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396246) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396246
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H30N2O2/c27-22(17-25-18-24(28)14-7-2-8-15-24)26-16-13-19-9-5-6-12-21(19)23(26)20-10-3-1-4-11-20/h1,3-6,9-12,23,25,28H,2,7-8,13-18H2/t23-/m0/s1
InChIKeyRZHSOGCIFDIEFG-QHCPKHFHSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

Quinaprilat
CID 107994
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
1-[({2-[(1S)-1-cyclohexyl-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}amino)methyl]cyclohexanol
CID 25067546
1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 25119857
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 25119860
(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588753
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396249
2-[(1-hydroxycyclohexyl)methylamino]-1-(1-pentan-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396348
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396619

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396246) is 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is RZHSOGCIFDIEFG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-22(17-25-18-24(28)14-7-2-8-15-24)26-16-13-19-9-5-6-12-21(19)23(26)20-10-3-1-4-11-20/h1,3-6,9-12,23,25,28H,2,7-8,13-18H2/t23-/m0/s1.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).