3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione

C22H29N3O3 — CID 54586773

IUPAC3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione
SMILESCN(C)CCc1cn(CCCCCCCO)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C22H29N3O3/c1-24(2)12-9-16-15-25(11-6-4-3-5-7-13-26)20-19(16)21(27)17-8-10-23-14-18(17)22(20)28/h8,10,14-15,26H,3-7,9,11-13H2,1-2H3
InChIKeyPVSBTDWZNODVHT-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.71
Rot. Bonds10

About 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione

3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione (PubChem CID 54586773) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione
PubChem CID54586773
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione
SMILESCN(C)CCc1cn(CCCCCCCO)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C22H29N3O3/c1-24(2)12-9-16-15-25(11-6-4-3-5-7-13-26)20-19(16)21(27)17-8-10-23-14-18(17)22(20)28/h8,10,14-15,26H,3-7,9,11-13H2,1-2H3
InChIKeyPVSBTDWZNODVHT-UHFFFAOYSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-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 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione (CID 54586773) is 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione is CN(C)CCc1cn(CCCCCCCO)c2c1C(=O)c1ccncc1C2=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione?
The InChIKey is PVSBTDWZNODVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(2)12-9-16-15-25(11-6-4-3-5-7-13-26)20-19(16)21(27)17-8-10-23-14-18(17)22(20)28/h8,10,14-15,26H,3-7,9,11-13H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione?
3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione has a molecular weight of 383.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione is sourced from PubChem (CID 54586773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).