(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione

C24H23N3O4 — CID 142191139

IUPAC(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](CC1=O)Cc1c([nH]c3ccccc13)[C@@]2(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4/c1-24(14-7-8-19-20(9-14)31-13-30-19)23-17(16-5-3-4-6-18(16)25-23)10-15-11-21(28)26(2)12-22(29)27(15)24/h3-9,15,25H,10-13H2,1-2H3/t15-,24-/m1/s1
InChIKeyTXKPAVDNWIZRRW-OYLFLEFRSA-N
MW417.47 g/mol
LogP2.78
Rot. Bonds1

About (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione

(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione (PubChem CID 142191139) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione
PubChem CID142191139
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](CC1=O)Cc1c([nH]c3ccccc13)[C@@]2(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4/c1-24(14-7-8-19-20(9-14)31-13-30-19)23-17(16-5-3-4-6-18(16)25-23)10-15-11-21(28)26(2)12-22(29)27(15)24/h3-9,15,25H,10-13H2,1-2H3/t15-,24-/m1/s1
InChIKeyTXKPAVDNWIZRRW-OYLFLEFRSA-N
XLogP2.78
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 22677815
(8R)-2,2,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 92509201
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3806323
(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
(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione
CID 163717279
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
(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;4-hydroxybenzoic acid
CID 46873021
3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
CID 23590409
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione?
The IUPAC name of (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione (CID 142191139) is (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione.
What is the SMILES notation for (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione?
The canonical SMILES for (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione is CN1CC(=O)N2[C@@H](CC1=O)Cc1c([nH]c3ccccc13)[C@@]2(C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione?
The InChIKey is TXKPAVDNWIZRRW-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-24(14-7-8-19-20(9-14)31-13-30-19)23-17(16-5-3-4-6-18(16)25-23)10-15-11-21(28)26(2)12-22(29)27(15)24/h3-9,15,25H,10-13H2,1-2H3/t15-,24-/m1/s1.
What are the key properties of (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione?
(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione has a molecular weight of 417.47 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione is sourced from PubChem (CID 142191139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).