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

C22H36N2O2 — CID 66794958

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione
SMILESCC1CC(C)CN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C22H36N2O2/c1-17-13-18(2)15-24(14-17)22(26)10-6-5-9-21(25)23-12-11-19-7-3-4-8-20(19)16-23/h8,17-19H,3-7,9-16H2,1-2H3
InChIKeyJAKIQSNCNMWQRU-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.01
Rot. Bonds5

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione (PubChem CID 66794958) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione
PubChem CID66794958
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione
SMILESCC1CC(C)CN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C22H36N2O2/c1-17-13-18(2)15-24(14-17)22(26)10-6-5-9-21(25)23-12-11-19-7-3-4-8-20(19)16-23/h8,17-19H,3-7,9-16H2,1-2H3
InChIKeyJAKIQSNCNMWQRU-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione (CID 66794958) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione is CC1CC(C)CN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione?
The InChIKey is JAKIQSNCNMWQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-17-13-18(2)15-24(14-17)22(26)10-6-5-9-21(25)23-12-11-19-7-3-4-8-20(19)16-23/h8,17-19H,3-7,9-16H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione has a molecular weight of 360.54 g/mol, XLogP of 4.01, 5 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)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 66794958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).