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

C24H36N2O2 — CID 25067546

IUPAC1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESO=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIInChI=1S/C24H36N2O2/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/h5-6,9,12,20,23,25,28H,1-4,7-8,10-11,13-18H2/t23-/m0/s1
InChIKeyITFCLOBMTXLVCQ-QHCPKHFHSA-N
MW384.56 g/mol
LogP3.98
Rot. Bonds5

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

1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 25067546) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID25067546
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESO=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIInChI=1S/C24H36N2O2/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/h5-6,9,12,20,23,25,28H,1-4,7-8,10-11,13-18H2/t23-/m0/s1
InChIKeyITFCLOBMTXLVCQ-QHCPKHFHSA-N
XLogP3.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(1-cyclohexyl-7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119856
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
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396246
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
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxybutyl]amino]ethanone
CID 59396624
2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 67538612

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 25067546) is 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone is O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is ITFCLOBMTXLVCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H36N2O2/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/h5-6,9,12,20,23,25,28H,1-4,7-8,10-11,13-18H2/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 384.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 25067546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).