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

C21H32N2O2 — CID 122181896

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H32N2O2/c1-16(2)20-18-9-5-4-8-17(18)10-13-23(20)19(24)14-22-15-21(25)11-6-3-7-12-21/h4-5,8-9,16,20,22,25H,3,6-7,10-15H2,1-2H3
InChIKeyIGQFCRKMTIUFKK-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.05
Rot. Bonds5

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

2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 122181896) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID122181896
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H32N2O2/c1-16(2)20-18-9-5-4-8-17(18)10-13-23(20)19(24)14-22-15-21(25)11-6-3-7-12-21/h4-5,8-9,16,20,22,25H,3,6-7,10-15H2,1-2H3
InChIKeyIGQFCRKMTIUFKK-UHFFFAOYSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

Quinaprilat
CID 107994
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
(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588753
(3S)-2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588780
(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588781
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 122181896) is 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is IGQFCRKMTIUFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-16(2)20-18-9-5-4-8-17(18)10-13-23(20)19(24)14-22-15-21(25)11-6-3-7-12-21/h4-5,8-9,16,20,22,25H,3,6-7,10-15H2,1-2H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 344.50 g/mol, XLogP of 3.05, 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-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 122181896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).