2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium

C21H22NO5+ — CID 9337737

IUPAC2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCc1c(O)ccc2c(C[NH+](C)Cc3ccc4c(c3)OCCO4)cc(=O)oc12
InChIInChI=1S/C21H21NO5/c1-13-17(23)5-4-16-15(10-20(24)27-21(13)16)12-22(2)11-14-3-6-18-19(9-14)26-8-7-25-18/h3-6,9-10,23H,7-8,11-12H2,1-2H3/p+1
InChIKeyUETPYVRGDAAWMA-UHFFFAOYSA-O
MW368.41 g/mol
LogP1.79
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 9337737) has the molecular formula C21H22NO5+ and a molecular weight of 368.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID9337737
Molecular FormulaC21H22NO5+
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCc1c(O)ccc2c(C[NH+](C)Cc3ccc4c(c3)OCCO4)cc(=O)oc12
InChIInChI=1S/C21H21NO5/c1-13-17(23)5-4-16-15(10-20(24)27-21(13)16)12-22(2)11-14-3-6-18-19(9-14)26-8-7-25-18/h3-6,9-10,23H,7-8,11-12H2,1-2H3/p+1
InChIKeyUETPYVRGDAAWMA-UHFFFAOYSA-O
XLogP1.79
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337714
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9435050
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8744094
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
CID 9256644
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
4-(2,3-dihydroindol-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 6215321

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 9337737) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium is Cc1c(O)ccc2c(C[NH+](C)Cc3ccc4c(c3)OCCO4)cc(=O)oc12.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is UETPYVRGDAAWMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21NO5/c1-13-17(23)5-4-16-15(10-20(24)27-21(13)16)12-22(2)11-14-3-6-18-19(9-14)26-8-7-25-18/h3-6,9-10,23H,7-8,11-12H2,1-2H3/p+1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium?
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 368.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9337737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).