3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one

C23H27N3O3 — CID 57439766

IUPAC3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(OCCN3CCC3)ccc2c2ccc(OCCN3CCC3)cc12
InChIInChI=1S/C23H27N3O3/c27-23-21-15-17(28-13-11-25-7-1-8-25)3-5-19(21)20-6-4-18(16-22(20)24-23)29-14-12-26-9-2-10-26/h3-6,15-16H,1-2,7-14H2,(H,24,27)
InChIKeyHACKJTUMLXDPSR-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.85
Rot. Bonds8

About 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one

3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one (PubChem CID 57439766) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one.

Molecular Properties

Compound Name3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one
PubChem CID57439766
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(OCCN3CCC3)ccc2c2ccc(OCCN3CCC3)cc12
InChIInChI=1S/C23H27N3O3/c27-23-21-15-17(28-13-11-25-7-1-8-25)3-5-19(21)20-6-4-18(16-22(20)24-23)29-14-12-26-9-2-10-26/h3-6,15-16H,1-2,7-14H2,(H,24,27)
InChIKeyHACKJTUMLXDPSR-UHFFFAOYSA-N
XLogP2.85
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[2-(azetidin-1-yl)ethoxy]-10H-acridin-9-one
CID 11406725
1-methyl-9-(2-piperidin-1-ylethoxy)-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;dihydrochloride
CID 67381275
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
9-(2-piperidin-1-ylethoxy)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one;hydrochloride
CID 42606713
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
1-[2-[7-(2-pyrrolidin-1-ylethoxy)dibenzothiophen-2-yl]oxyethyl]pyrrolidine
CID 67163021
1,2-dichloro-6-(2-morpholin-4-ylethoxy)-10H-acridin-9-one
CID 155537258
9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58424941
ethane;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142059903
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
CID 57439620
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
3-(piperidin-1-ylmethyl)-5H-phenanthridin-6-one
CID 10286231

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one?
The IUPAC name of 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one (CID 57439766) is 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one.
What is the SMILES notation for 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one?
The canonical SMILES for 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one is O=c1[nH]c2cc(OCCN3CCC3)ccc2c2ccc(OCCN3CCC3)cc12.
What is the InChIKey of 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one?
The InChIKey is HACKJTUMLXDPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23-21-15-17(28-13-11-25-7-1-8-25)3-5-19(21)20-6-4-18(16-22(20)24-23)29-14-12-26-9-2-10-26/h3-6,15-16H,1-2,7-14H2,(H,24,27).
What are the key properties of 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one?
3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one has a molecular weight of 393.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one is sourced from PubChem (CID 57439766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).