2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H34N2O2 — CID 67538612

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1cccc2c1C(C(C)C)N(C(=O)CNCC1(O)CCCCC1)CC2
InChIInChI=1S/C22H34N2O2/c1-16(2)21-20-17(3)8-7-9-18(20)10-13-24(21)19(25)14-23-15-22(26)11-5-4-6-12-22/h7-9,16,21,23,26H,4-6,10-15H2,1-3H3
InChIKeyZWYXVTJZBHMQHD-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.36
Rot. Bonds5

About 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 67538612) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID67538612
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1cccc2c1C(C(C)C)N(C(=O)CNCC1(O)CCCCC1)CC2
InChIInChI=1S/C22H34N2O2/c1-16(2)21-20-17(3)8-7-9-18(20)10-13-24(21)19(25)14-23-15-22(26)11-5-4-6-12-22/h7-9,16,21,23,26H,4-6,10-15H2,1-3H3
InChIKeyZWYXVTJZBHMQHD-UHFFFAOYSA-N
XLogP3.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
1-[({2-[(1S)-1-cyclohexyl-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}amino)methyl]cyclohexanol
CID 25067546
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
(2S,3S)-3-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 25575840
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 67538612) is 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1cccc2c1C(C(C)C)N(C(=O)CNCC1(O)CCCCC1)CC2.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ZWYXVTJZBHMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-16(2)21-20-17(3)8-7-9-18(20)10-13-24(21)19(25)14-23-15-22(26)11-5-4-6-12-22/h7-9,16,21,23,26H,4-6,10-15H2,1-3H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 358.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-1-(8-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 67538612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).