1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone

C21H32N2O3 — CID 59396280

IUPAC1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESCOc1ccc2c(c1)[C@H](C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2
InChIInChI=1S/C21H32N2O3/c1-15(24)13-22-14-20(25)23-11-10-16-8-9-18(26-2)12-19(16)21(23)17-6-4-3-5-7-17/h8-9,12,15,17,21-22,24H,3-7,10-11,13-14H2,1-2H3/t15-,21+/m1/s1
InChIKeyGSCXQRVQPZFLRE-VFNWGFHPSA-N
MW360.50 g/mol
LogP2.67
Rot. Bonds6

About 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone

1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone (PubChem CID 59396280) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
PubChem CID59396280
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESCOc1ccc2c(c1)[C@H](C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2
InChIInChI=1S/C21H32N2O3/c1-15(24)13-22-14-20(25)23-11-10-16-8-9-18(26-2)12-19(16)21(23)17-6-4-3-5-7-17/h8-9,12,15,17,21-22,24H,3-7,10-11,13-14H2,1-2H3/t15-,21+/m1/s1
InChIKeyGSCXQRVQPZFLRE-VFNWGFHPSA-N
XLogP2.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone
CID 89104162
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396431
2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 67538427
2-cyclopentyl-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110354362
2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396549
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396550
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
CID 70923031

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The IUPAC name of 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone (CID 59396280) is 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone is COc1ccc2c(c1)[C@H](C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The InChIKey is GSCXQRVQPZFLRE-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(24)13-22-14-20(25)23-11-10-16-8-9-18(26-2)12-19(16)21(23)17-6-4-3-5-7-17/h8-9,12,15,17,21-22,24H,3-7,10-11,13-14H2,1-2H3/t15-,21+/m1/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone has a molecular weight of 360.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone is sourced from PubChem (CID 59396280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).