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

C20H30N2O3 — CID 59396311

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C
InChIInChI=1S/C20H30N2O3/c1-15-18-7-6-17(25-2)12-16(18)8-11-22(15)19(23)13-21-14-20(24)9-4-3-5-10-20/h6-7,12,15,21,24H,3-5,8-11,13-14H2,1-2H3
InChIKeyRTHPQRKSIBPZRJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.43
Rot. Bonds5

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

2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 59396311) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID59396311
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C
InChIInChI=1S/C20H30N2O3/c1-15-18-7-6-17(25-2)12-16(18)8-11-22(15)19(23)13-21-14-20(24)9-4-3-5-10-20/h6-7,12,15,21,24H,3-5,8-11,13-14H2,1-2H3
InChIKeyRTHPQRKSIBPZRJ-UHFFFAOYSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396431
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163693915
1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396307
1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396412
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163475343
1-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-hydroxycyclohexyl)ethanone
CID 111539902
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110354349

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 59396311) is 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is RTHPQRKSIBPZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15-18-7-6-17(25-2)12-16(18)8-11-22(15)19(23)13-21-14-20(24)9-4-3-5-10-20/h6-7,12,15,21,24H,3-5,8-11,13-14H2,1-2H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 346.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 59396311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).