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

C24H36N2O2 — CID 70923031

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
SMILESO=C(CNCC1CCCC[C@@H]1O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C24H36N2O2/c27-22-13-7-5-11-20(22)16-25-17-23(28)26-15-14-18-8-4-6-12-21(18)24(26)19-9-2-1-3-10-19/h4,6,8,12,19-20,22,24-25,27H,1-3,5,7,9-11,13-17H2/t20?,22-,24?/m0/s1
InChIKeySNUBDGGNHCXMFS-HMXGKDEJSA-N
MW384.56 g/mol
LogP3.83
Rot. Bonds5

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

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone (PubChem CID 70923031) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
PubChem CID70923031
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
SMILESO=C(CNCC1CCCC[C@@H]1O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C24H36N2O2/c27-22-13-7-5-11-20(22)16-25-17-23(28)26-15-14-18-8-4-6-12-21(18)24(26)19-9-2-1-3-10-19/h4,6,8,12,19-20,22,24-25,27H,1-3,5,7,9-11,13-17H2/t20?,22-,24?/m0/s1
InChIKeySNUBDGGNHCXMFS-HMXGKDEJSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
CID 59396251
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one
CID 59396586
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
CID 67537813
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 59396190
1-(6-bromo-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]ethanone
CID 59396420
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628098
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396280
1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
CID 67537629

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone (CID 70923031) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone is O=C(CNCC1CCCC[C@@H]1O)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone?
The InChIKey is SNUBDGGNHCXMFS-HMXGKDEJSA-N. The full InChI is InChI=1S/C24H36N2O2/c27-22-13-7-5-11-20(22)16-25-17-23(28)26-15-14-18-8-4-6-12-21(18)24(26)19-9-2-1-3-10-19/h4,6,8,12,19-20,22,24-25,27H,1-3,5,7,9-11,13-17H2/t20?,22-,24?/m0/s1.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone has a molecular weight of 384.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone is sourced from PubChem (CID 70923031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).