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

C19H21N3O3 — CID 59125431

IUPAC(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOC/C=C/[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N21
InChIInChI=1S/C19H21N3O3/c1-21-11-17(23)22-15(8-5-9-25-2)18-13(10-16(22)19(21)24)12-6-3-4-7-14(12)20-18/h3-8,15-16,20H,9-11H2,1-2H3/b8-5+/t15-,16-/m1/s1
InChIKeyNRKIQVSXNOTFJC-IDSJHHPBSA-N
MW339.40 g/mol
LogP1.64
Rot. Bonds3

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

(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 59125431) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID59125431
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOC/C=C/[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N21
InChIInChI=1S/C19H21N3O3/c1-21-11-17(23)22-15(8-5-9-25-2)18-13(10-16(22)19(21)24)12-6-3-4-7-14(12)20-18/h3-8,15-16,20H,9-11H2,1-2H3/b8-5+/t15-,16-/m1/s1
InChIKeyNRKIQVSXNOTFJC-IDSJHHPBSA-N
XLogP1.64
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(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
(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)-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
(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
(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
(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,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
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
6-(3-methoxypropyl)-2-naphthalen-1-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3840169
(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
(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
2-methyl-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3636044

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 59125431) is (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COC/C=C/[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N21.
What is the InChIKey of (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 NRKIQVSXNOTFJC-IDSJHHPBSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-21-11-17(23)22-15(8-5-9-25-2)18-13(10-16(22)19(21)24)12-6-3-4-7-14(12)20-18/h3-8,15-16,20H,9-11H2,1-2H3/b8-5+/t15-,16-/m1/s1.
What are the key properties of (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 339.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-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 59125431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).