1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone

C25H38N2O3 — CID 59396431

IUPAC1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C1CCCCC1
InChIInChI=1S/C25H38N2O3/c1-30-21-10-11-22-20(16-21)12-15-27(24(22)19-8-4-2-5-9-19)23(28)17-26-18-25(29)13-6-3-7-14-25/h10-11,16,19,24,26,29H,2-9,12-15,17-18H2,1H3
InChIKeyGMAYXCZANKBADB-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.99
Rot. Bonds6

About 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone

1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 59396431) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID59396431
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C1CCCCC1
InChIInChI=1S/C25H38N2O3/c1-30-21-10-11-22-20(16-21)12-15-27(24(22)19-8-4-2-5-9-19)23(28)17-26-18-25(29)13-6-3-7-14-25/h10-11,16,19,24,26,29H,2-9,12-15,17-18H2,1H3
InChIKeyGMAYXCZANKBADB-UHFFFAOYSA-N
XLogP3.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone with MolForge

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Related Compounds

2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396311
1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
CID 67537629
1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396296
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163693915
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396280
1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396307
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163475343
1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone
CID 89104162
1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396704
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-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 59396431) is 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is GMAYXCZANKBADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-30-21-10-11-22-20(16-21)12-15-27(24(22)19-8-4-2-5-9-19)23(28)17-26-18-25(29)13-6-3-7-14-25/h10-11,16,19,24,26,29H,2-9,12-15,17-18H2,1H3.
What are the key properties of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 414.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 59396431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).