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

C22H21N3O3 — CID 44557005

IUPAC5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one
SMILESCN(C)CCCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3
InChIInChI=1S/C22H21N3O3/c1-24(2)8-3-9-25-21-15-6-7-23-12-14(15)4-5-16(21)17-10-19-20(28-13-27-19)11-18(17)22(25)26/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyCRQPDDUBSHWQFW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.38
Rot. Bonds4

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

5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one (PubChem CID 44557005) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one
PubChem CID44557005
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one
SMILESCN(C)CCCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3
InChIInChI=1S/C22H21N3O3/c1-24(2)8-3-9-25-21-15-6-7-23-12-14(15)4-5-16(21)17-10-19-20(28-13-27-19)11-18(17)22(25)26/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyCRQPDDUBSHWQFW-UHFFFAOYSA-N
XLogP3.38
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.38
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-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
The IUPAC name of 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one (CID 44557005) is 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one is CN(C)CCCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
The InChIKey is CRQPDDUBSHWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)8-3-9-25-21-15-6-7-23-12-14(15)4-5-16(21)17-10-19-20(28-13-27-19)11-18(17)22(25)26/h4-7,10-12H,3,8-9,13H2,1-2H3.
What are the key properties of 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one?
5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one has a molecular weight of 375.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-[1,3]benzodioxolo[5,6-c][1,8]phenanthrolin-6-one is sourced from PubChem (CID 44557005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).