(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

C24H23N3O4 — CID 22941405

IUPAC(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
SMILESCC(C)N1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C24H23N3O4/c1-13(2)26-11-21(28)27-18(24(26)29)10-16-15-5-3-4-6-17(15)25-22(16)23(27)14-7-8-19-20(9-14)31-12-30-19/h3-9,13,18,23,25H,10-12H2,1-2H3/t18-,23+/m1/s1
InChIKeyBIVDXKUVGNOBJF-JPYJTQIMSA-N
MW417.47 g/mol
LogP2.99
Rot. Bonds2

About (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

(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 (PubChem CID 22941405) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22941405
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(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
SMILESCC(C)N1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C24H23N3O4/c1-13(2)26-11-21(28)27-18(24(26)29)10-16-15-5-3-4-6-17(15)25-22(16)23(27)14-7-8-19-20(9-14)31-12-30-19/h3-9,13,18,23,25H,10-12H2,1-2H3/t18-,23+/m1/s1
InChIKeyBIVDXKUVGNOBJF-JPYJTQIMSA-N
XLogP2.99
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.99
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-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,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
(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-ethylphenyl)-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 70162522
(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,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
(E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide
CID 171347069
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20806844
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10298182
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
(12R)-12-(1,3-benzodioxol-5-yl)-10,13,17,20-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-14,21-dione
CID 10159769

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is BIVDXKUVGNOBJF-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-13(2)26-11-21(28)27-18(24(26)29)10-16-15-5-3-4-6-17(15)25-22(16)23(27)14-7-8-19-20(9-14)31-12-30-19/h3-9,13,18,23,25H,10-12H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.47 g/mol, XLogP of 2.99, 2 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-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 is sourced from PubChem (CID 22941405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).