(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

C24H23N3O4 — CID 145012127

IUPAC(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
SMILESC=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)NC(=O)CN(C)C1=O
InChIInChI=1S/C24H23N3O4/c1-3-14-10-17-16-6-4-5-7-18(16)25-23(17)22(26-21(28)12-27(2)24(14)29)15-8-9-19-20(11-15)31-13-30-19/h3-9,11,14,22,25H,1,10,12-13H2,2H3,(H,26,28)/t14-,22-/m1/s1
InChIKeyPFEANGLSQQSAAP-JLCFBVMHSA-N
MW417.47 g/mol
LogP2.92
Rot. Bonds2

About (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

(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 (PubChem CID 145012127) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145012127
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(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
SMILESC=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)NC(=O)CN(C)C1=O
InChIInChI=1S/C24H23N3O4/c1-3-14-10-17-16-6-4-5-7-18(16)25-23(17)22(26-21(28)12-27(2)24(14)29)15-8-9-19-20(11-15)31-13-30-19/h3-9,11,14,22,25H,1,10,12-13H2,2H3,(H,26,28)/t14-,22-/m1/s1
InChIKeyPFEANGLSQQSAAP-JLCFBVMHSA-N
XLogP2.92
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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,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
(10S,15S)-10-(1,3-benzodioxol-5-yl)-13-prop-2-enyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 7074811
10-(1,3-benzodioxol-5-yl)-13-prop-2-enyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 3398669
(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;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
(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
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)NC(=O)CN(C)C1=O.
What is the InChIKey of (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?
The InChIKey is PFEANGLSQQSAAP-JLCFBVMHSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-3-14-10-17-16-6-4-5-7-18(16)25-23(17)22(26-21(28)12-27(2)24(14)29)15-8-9-19-20(11-15)31-13-30-19/h3-9,11,14,22,25H,1,10,12-13H2,2H3,(H,26,28)/t14-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145012127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).