(2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C23H21N3O4 — CID 10272508

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@]2(C)C1=O
InChIInChI=1S/C23H21N3O4/c1-23-10-15-14-5-3-4-6-16(14)24-20(15)21(26(23)19(27)11-25(2)22(23)28)13-7-8-17-18(9-13)30-12-29-17/h3-9,21,24H,10-12H2,1-2H3/t21-,23-/m1/s1
InChIKeyRDIJBCYLIJAECJ-FYYLOGMGSA-N
MW403.44 g/mol
LogP2.60
Rot. Bonds1

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 10272508) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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(2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID10272508
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@]2(C)C1=O
InChIInChI=1S/C23H21N3O4/c1-23-10-15-14-5-3-4-6-16(14)24-20(15)21(26(23)19(27)11-25(2)22(23)28)13-7-8-17-18(9-13)30-12-29-17/h3-9,21,24H,10-12H2,1-2H3/t21-,23-/m1/s1
InChIKeyRDIJBCYLIJAECJ-FYYLOGMGSA-N
XLogP2.60
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 10272508) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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 (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@]2(C)C1=O.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is RDIJBCYLIJAECJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23-10-15-14-5-3-4-6-16(14)24-20(15)21(26(23)19(27)11-25(2)22(23)28)13-7-8-17-18(9-13)30-12-29-17/h3-9,21,24H,10-12H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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 403.44 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6,8-dimethyl-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 10272508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).