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

C23H34N2O2 — CID 66794168

IUPAC1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCC2CCCC=C2C1
InChIInChI=1S/C23H34N2O2/c26-22(24-14-12-18-6-1-3-8-20(18)16-24)10-5-11-23(27)25-15-13-19-7-2-4-9-21(19)17-25/h8-9,18-19H,1-7,10-17H2
InChIKeyOJBPMLFFNGTLKH-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.07
Rot. Bonds4

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

1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione (PubChem CID 66794168) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
PubChem CID66794168
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCC2CCCC=C2C1
InChIInChI=1S/C23H34N2O2/c26-22(24-14-12-18-6-1-3-8-20(18)16-24)10-5-11-23(27)25-15-13-19-7-2-4-9-21(19)17-25/h8-9,18-19H,1-7,10-17H2
InChIKeyOJBPMLFFNGTLKH-UHFFFAOYSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione?
The IUPAC name of 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione (CID 66794168) is 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione?
The canonical SMILES for 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCC2CCCC=C2C1.
What is the InChIKey of 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione?
The InChIKey is OJBPMLFFNGTLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c26-22(24-14-12-18-6-1-3-8-20(18)16-24)10-5-11-23(27)25-15-13-19-7-2-4-9-21(19)17-25/h8-9,18-19H,1-7,10-17H2.
What are the key properties of 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione?
1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione has a molecular weight of 370.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione is sourced from PubChem (CID 66794168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).