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

C21H34N2O2 — CID 66794737

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CC(C)CN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C21H34N2O2/c1-16-12-17(2)14-23(13-16)21(25)9-5-8-20(24)22-11-10-18-6-3-4-7-19(18)15-22/h7,16-18H,3-6,8-15H2,1-2H3
InChIKeyDELAYYNBOKETGZ-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.62
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione (PubChem CID 66794737) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
PubChem CID66794737
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CC(C)CN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C21H34N2O2/c1-16-12-17(2)14-23(13-16)21(25)9-5-8-20(24)22-11-10-18-6-3-4-7-19(18)15-22/h7,16-18H,3-6,8-15H2,1-2H3
InChIKeyDELAYYNBOKETGZ-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione (CID 66794737) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-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-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione is CC1CC(C)CN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
The InChIKey is DELAYYNBOKETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-16-12-17(2)14-23(13-16)21(25)9-5-8-20(24)22-11-10-18-6-3-4-7-19(18)15-22/h7,16-18H,3-6,8-15H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione has a molecular weight of 346.52 g/mol, XLogP of 3.62, 4 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-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).