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

C21H32N2O3 — CID 59396250

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)(O)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H32N2O3/c1-20(2,25)19-17-9-5-4-8-16(17)10-13-23(19)18(24)14-22-15-21(26)11-6-3-7-12-21/h4-5,8-9,19,22,25-26H,3,6-7,10-15H2,1-2H3
InChIKeyDVDPLMPHMILMBS-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.17
Rot. Bonds5

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

2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396250) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396250
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)(O)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H32N2O3/c1-20(2,25)19-17-9-5-4-8-16(17)10-13-23(19)18(24)14-22-15-21(26)11-6-3-7-12-21/h4-5,8-9,19,22,25-26H,3,6-7,10-15H2,1-2H3
InChIKeyDVDPLMPHMILMBS-UHFFFAOYSA-N
XLogP2.17
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396250) is 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)(O)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is DVDPLMPHMILMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2,25)19-17-9-5-4-8-16(17)10-13-23(19)18(24)14-22-15-21(26)11-6-3-7-12-21/h4-5,8-9,19,22,25-26H,3,6-7,10-15H2,1-2H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-1-[1-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).