1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one

C17H30N2O2 — CID 63875294

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one
SMILESO=C(CCOC1CCNCC1)N1CCC2CCCCC2C1
InChIInChI=1S/C17H30N2O2/c20-17(8-12-21-16-5-9-18-10-6-16)19-11-7-14-3-1-2-4-15(14)13-19/h14-16,18H,1-13H2
InChIKeyUBHVDWKZXWNSLU-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.18
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one (PubChem CID 63875294) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one
PubChem CID63875294
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one
SMILESO=C(CCOC1CCNCC1)N1CCC2CCCCC2C1
InChIInChI=1S/C17H30N2O2/c20-17(8-12-21-16-5-9-18-10-6-16)19-11-7-14-3-1-2-4-15(14)13-19/h14-16,18H,1-13H2
InChIKeyUBHVDWKZXWNSLU-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 55251949
3-piperidin-4-yloxy-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115905128
1-(2-cyclopentylpyrrolidin-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902985
1-(4-methylazepan-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 63904324
1-(4-methylpiperazin-1-yl)-3-piperidin-4-yloxypropan-1-one
CID 55251851
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
CID 114626671
1-(3-piperidin-4-ylpyrrolidin-1-yl)heptan-1-one
CID 115276420
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
4-(3-piperidin-4-yloxypropanoyl)morpholine-2-carbonitrile
CID 79674139
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-piperidin-4-yloxypropan-1-one
CID 63905461
cyclopentyl 3-piperidin-4-yloxypropanoate
CID 55252240

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one (CID 63875294) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one is O=C(CCOC1CCNCC1)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one?
The InChIKey is UBHVDWKZXWNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c20-17(8-12-21-16-5-9-18-10-6-16)19-11-7-14-3-1-2-4-15(14)13-19/h14-16,18H,1-13H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one has a molecular weight of 294.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-piperidin-4-yloxypropan-1-one is sourced from PubChem (CID 63875294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).