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

C26H40N2O2 — CID 59396251

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
SMILESO=C(CNC[C@H]1CCCCCC[C@H]1O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C26H40N2O2/c29-24-15-7-2-1-4-13-22(24)18-27-19-25(30)28-17-16-20-10-8-9-14-23(20)26(28)21-11-5-3-6-12-21/h8-10,14,21-22,24,26-27,29H,1-7,11-13,15-19H2/t22-,24-,26?/m1/s1
InChIKeyMKNLIGSEJFOEQL-DXCPIXMJSA-N
MW412.62 g/mol
LogP4.61
Rot. Bonds5

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

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone (PubChem CID 59396251) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
PubChem CID59396251
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
SMILESO=C(CNC[C@H]1CCCCCC[C@H]1O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C26H40N2O2/c29-24-15-7-2-1-4-13-22(24)18-27-19-25(30)28-17-16-20-10-8-9-14-23(20)26(28)21-11-5-3-6-12-21/h8-10,14,21-22,24,26-27,29H,1-7,11-13,15-19H2/t22-,24-,26?/m1/s1
InChIKeyMKNLIGSEJFOEQL-DXCPIXMJSA-N
XLogP4.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
CID 70923031
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)-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)-3-[cyclohexyl-[[(1S,2R)-2-hydroxycyclohexyl]methyl]amino]propan-1-one
CID 59396586
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-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone (CID 59396251) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone is O=C(CNC[C@H]1CCCCCC[C@H]1O)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone?
The InChIKey is MKNLIGSEJFOEQL-DXCPIXMJSA-N. The full InChI is InChI=1S/C26H40N2O2/c29-24-15-7-2-1-4-13-22(24)18-27-19-25(30)28-17-16-20-10-8-9-14-23(20)26(28)21-11-5-3-6-12-21/h8-10,14,21-22,24,26-27,29H,1-7,11-13,15-19H2/t22-,24-,26?/m1/s1.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone has a molecular weight of 412.62 g/mol, XLogP of 4.61, 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-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone is sourced from PubChem (CID 59396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).