2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione

C22H19N3O5 — CID 169451574

IUPAC2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione
SMILESCN1CC(=O)[N+]2([O-])C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H19N3O5/c1-24-10-19(26)25(28)16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,23H,9-11H2,1H3
InChIKeyKZJYCPUEEAAUEA-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.22
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione

2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione (PubChem CID 169451574) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione
PubChem CID169451574
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione
SMILESCN1CC(=O)[N+]2([O-])C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H19N3O5/c1-24-10-19(26)25(28)16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,23H,9-11H2,1H3
InChIKeyKZJYCPUEEAAUEA-UHFFFAOYSA-N
XLogP2.22
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,8S)-2-(1,3-benzodioxol-5-yl)-8-ethenyl-6-methyl-3,6,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 145012127
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;4-hydroxybenzoic acid
CID 46873021
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71314452
magnesium;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56598300
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
(2R)-2-(4H-1,3-benzodioxin-6-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 144646062
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714359
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712
(2R)-14-(aminomethyl)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10223758

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione (CID 169451574) is 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione is CN1CC(=O)[N+]2([O-])C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione?
The InChIKey is KZJYCPUEEAAUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-24-10-19(26)25(28)16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,23H,9-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione?
2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione has a molecular weight of 405.41 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione is sourced from PubChem (CID 169451574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).