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

C24H36N2O2 — CID 66794451

IUPAC1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1CCC2CCCC=C2C1)N1CCC2CCCC=C2C1
InChIInChI=1S/C24H36N2O2/c27-23(25-15-13-19-7-1-3-9-21(19)17-25)11-5-6-12-24(28)26-16-14-20-8-2-4-10-22(20)18-26/h9-10,19-20H,1-8,11-18H2
InChIKeyBOFXQGDTKZWWPD-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.46
Rot. Bonds5

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

1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione (PubChem CID 66794451) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
PubChem CID66794451
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1CCC2CCCC=C2C1)N1CCC2CCCC=C2C1
InChIInChI=1S/C24H36N2O2/c27-23(25-15-13-19-7-1-3-9-21(19)17-25)11-5-6-12-24(28)26-16-14-20-8-2-4-10-22(20)18-26/h9-10,19-20H,1-8,11-18H2
InChIKeyBOFXQGDTKZWWPD-UHFFFAOYSA-N
XLogP4.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.46
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 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione (CID 66794451) is 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione is O=C(CCCCC(=O)N1CCC2CCCC=C2C1)N1CCC2CCCC=C2C1.
What is the InChIKey of 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione?
The InChIKey is BOFXQGDTKZWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c27-23(25-15-13-19-7-1-3-9-21(19)17-25)11-5-6-12-24(28)26-16-14-20-8-2-4-10-22(20)18-26/h9-10,19-20H,1-8,11-18H2.
What are the key properties of 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione?
1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione has a molecular weight of 384.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione is sourced from PubChem (CID 66794451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).