1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone

C21H32N2O3 — CID 59396273

IUPAC1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNC[C@@H](C)O)C2C1CCCCC1
InChIInChI=1S/C21H32N2O3/c1-15(24)13-22-14-20(25)23-11-10-17-12-18(26-2)8-9-19(17)21(23)16-6-4-3-5-7-16/h8-9,12,15-16,21-22,24H,3-7,10-11,13-14H2,1-2H3/t15-,21?/m1/s1
InChIKeyOEPVNHUUYBLDMV-RBFZIWAESA-N
MW360.50 g/mol
LogP2.67
Rot. Bonds6

About 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone

1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone (PubChem CID 59396273) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
PubChem CID59396273
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CNC[C@@H](C)O)C2C1CCCCC1
InChIInChI=1S/C21H32N2O3/c1-15(24)13-22-14-20(25)23-11-10-17-12-18(26-2)8-9-19(17)21(23)16-6-4-3-5-7-16/h8-9,12,15-16,21-22,24H,3-7,10-11,13-14H2,1-2H3/t15-,21?/m1/s1
InChIKeyOEPVNHUUYBLDMV-RBFZIWAESA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone (CID 59396273) is 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone is COc1ccc2c(c1)CCN(C(=O)CNC[C@@H](C)O)C2C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The InChIKey is OEPVNHUUYBLDMV-RBFZIWAESA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(24)13-22-14-20(25)23-11-10-17-12-18(26-2)8-9-19(17)21(23)16-6-4-3-5-7-16/h8-9,12,15-16,21-22,24H,3-7,10-11,13-14H2,1-2H3/t15-,21?/m1/s1.
What are the key properties of 1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
1-(1-cyclohexyl-6-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-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone is sourced from PubChem (CID 59396273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).