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

C21H34N2O2 — CID 66795195

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione
SMILESCC1CCCN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C21H34N2O2/c1-17-7-6-13-22(15-17)20(24)10-4-5-11-21(25)23-14-12-18-8-2-3-9-19(18)16-23/h9,17-18H,2-8,10-16H2,1H3
InChIKeyJLIDMCPKVSBRON-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.76
Rot. Bonds5

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione (PubChem CID 66795195) 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)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione
PubChem CID66795195
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione
SMILESCC1CCCN(C(=O)CCCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C21H34N2O2/c1-17-7-6-13-22(15-17)20(24)10-4-5-11-21(25)23-14-12-18-8-2-3-9-19(18)16-23/h9,17-18H,2-8,10-16H2,1H3
InChIKeyJLIDMCPKVSBRON-UHFFFAOYSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.76
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-methylpiperidin-1-yl)hexane-1,6-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione (CID 66795195) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-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-methylpiperidin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione is CC1CCCN(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-methylpiperidin-1-yl)hexane-1,6-dione?
The InChIKey is JLIDMCPKVSBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-17-7-6-13-22(15-17)20(24)10-4-5-11-21(25)23-14-12-18-8-2-3-9-19(18)16-23/h9,17-18H,2-8,10-16H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione has a molecular weight of 346.52 g/mol, XLogP of 3.76, 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-methylpiperidin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 66795195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).