1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione

C26H36N2O2 — CID 66794799

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H36N2O2/c29-25(27-16-13-22(14-17-27)19-21-7-2-1-3-8-21)11-6-12-26(30)28-18-15-23-9-4-5-10-24(23)20-28/h1-3,7-8,10,22-23H,4-6,9,11-20H2
InChIKeyGGCLEGVROHFDCD-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.60
Rot. Bonds6

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione (PubChem CID 66794799) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione
PubChem CID66794799
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H36N2O2/c29-25(27-16-13-22(14-17-27)19-21-7-2-1-3-8-21)11-6-12-26(30)28-18-15-23-9-4-5-10-24(23)20-28/h1-3,7-8,10,22-23H,4-6,9,11-20H2
InChIKeyGGCLEGVROHFDCD-UHFFFAOYSA-N
XLogP4.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione with MolForge

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Related Compounds

5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66794632
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-3-(cyclohexylamino)propan-1-one
CID 42695488
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]imidazolidine-2,4-dione
CID 86978734
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605
1-(4-benzylpiperidin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109032445
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-butylacetamide
CID 113115792

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione (CID 66794799) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione?
The InChIKey is GGCLEGVROHFDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c29-25(27-16-13-22(14-17-27)19-21-7-2-1-3-8-21)11-6-12-26(30)28-18-15-23-9-4-5-10-24(23)20-28/h1-3,7-8,10,22-23H,4-6,9,11-20H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione has a molecular weight of 408.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).