2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C24H28N2O — CID 22449331

IUPAC2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCc2ccccc2C1)CCC3
InChIInChI=1S/C24H28N2O/c27-23-24(14-6-10-19-9-5-11-21(25-23)22(19)24)13-3-4-15-26-16-12-18-7-1-2-8-20(18)17-26/h1-2,5,7-9,11H,3-4,6,10,12-17H2,(H,25,27)
InChIKeyPUBJWCSGOQBHSX-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.44
Rot. Bonds5

About 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 22449331) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID22449331
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCc2ccccc2C1)CCC3
InChIInChI=1S/C24H28N2O/c27-23-24(14-6-10-19-9-5-11-21(25-23)22(19)24)13-3-4-15-26-16-12-18-7-1-2-8-20(18)17-26/h1-2,5,7-9,11H,3-4,6,10,12-17H2,(H,25,27)
InChIKeyPUBJWCSGOQBHSX-UHFFFAOYSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one 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 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 22449331) is 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCc2ccccc2C1)CCC3.
What is the InChIKey of 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is PUBJWCSGOQBHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c27-23-24(14-6-10-19-9-5-11-21(25-23)22(19)24)13-3-4-15-26-16-12-18-7-1-2-8-20(18)17-26/h1-2,5,7-9,11H,3-4,6,10,12-17H2,(H,25,27).
What are the key properties of 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 360.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 22449331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).