5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one

C21H19N3O3 — CID 44557003

IUPAC5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one
SMILESCN(C)CCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3
InChIInChI=1S/C21H19N3O3/c1-23(2)7-8-24-20-14-5-6-22-11-13(14)3-4-15(20)16-9-18-19(27-12-26-18)10-17(16)21(24)25/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyBMFDSTXDZLBQEJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.99
Rot. Bonds3

About 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one

5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one (PubChem CID 44557003) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one
PubChem CID44557003
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one
SMILESCN(C)CCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3
InChIInChI=1S/C21H19N3O3/c1-23(2)7-8-24-20-14-5-6-22-11-13(14)3-4-15(20)16-9-18-19(27-12-26-18)10-17(16)21(24)25/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyBMFDSTXDZLBQEJ-UHFFFAOYSA-N
XLogP2.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one (CID 44557003) is 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one is CN(C)CCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
The InChIKey is BMFDSTXDZLBQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-23(2)7-8-24-20-14-5-6-22-11-13(14)3-4-15(20)16-9-18-19(27-12-26-18)10-17(16)21(24)25/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one has a molecular weight of 361.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one is sourced from PubChem (CID 44557003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).