(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C22H19N3O4 — CID 172991736

IUPAC(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](c3cccc4c3OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C22H19N3O4/c1-24-10-18(26)25-16(22(24)27)9-14-12-5-2-3-7-15(12)23-19(14)20(25)13-6-4-8-17-21(13)29-11-28-17/h2-8,16,20,23H,9-11H2,1H3/t16-,20+/m1/s1
InChIKeyXZHITTZRVSAULD-UZLBHIALSA-N
MW389.41 g/mol
LogP2.21
Rot. Bonds1

About (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 172991736) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID172991736
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](c3cccc4c3OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C22H19N3O4/c1-24-10-18(26)25-16(22(24)27)9-14-12-5-2-3-7-15(12)23-19(14)20(25)13-6-4-8-17-21(13)29-11-28-17/h2-8,16,20,23H,9-11H2,1H3/t16-,20+/m1/s1
InChIKeyXZHITTZRVSAULD-UZLBHIALSA-N
XLogP2.21
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,8R)-2-(1,3-benzodioxol-4-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 10293686
(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
(2R,8R)-6-methyl-2-(1-methylindol-3-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59125436
(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
(2S,8S)-2-[4-(dimethylamino)phenyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70165383
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
(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
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
(2S)-2-(2,3-dihydro-1H-inden-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 46705360
N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
CID 163161062
(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70683119
(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

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2S,8R)-2-(1,3-benzodioxol-4-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 172991736) is (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CN1CC(=O)N2[C@@H](c3cccc4c3OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O.
What is the InChIKey of (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is XZHITTZRVSAULD-UZLBHIALSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-24-10-18(26)25-16(22(24)27)9-14-12-5-2-3-7-15(12)23-19(14)20(25)13-6-4-8-17-21(13)29-11-28-17/h2-8,16,20,23H,9-11H2,1H3/t16-,20+/m1/s1.
What are the key properties of (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 389.41 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 172991736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).