(15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H19NO4 — CID 1036789

IUPAC(15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12
InChIInChI=1S/C26H19NO4/c1-26-17-8-4-2-6-15(17)21(16-7-3-5-9-18(16)26)22-23(26)25(29)27(24(22)28)14-10-11-19-20(12-14)31-13-30-19/h2-12,21-23H,13H2,1H3/t21?,22-,23-,26?/m0/s1
InChIKeyCVEGDIZBQJTGHI-ZQFKLAOWSA-N
MW409.44 g/mol
LogP3.99
Rot. Bonds1

About (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1036789) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1036789
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name(15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12
InChIInChI=1S/C26H19NO4/c1-26-17-8-4-2-6-15(17)21(16-7-3-5-9-18(16)26)22-23(26)25(29)27(24(22)28)14-10-11-19-20(12-14)31-13-30-19/h2-12,21-23H,13H2,1H3/t21?,22-,23-,26?/m0/s1
InChIKeyCVEGDIZBQJTGHI-ZQFKLAOWSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1036789) is (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12.
What is the InChIKey of (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is CVEGDIZBQJTGHI-ZQFKLAOWSA-N. The full InChI is InChI=1S/C26H19NO4/c1-26-17-8-4-2-6-15(17)21(16-7-3-5-9-18(16)26)22-23(26)25(29)27(24(22)28)14-10-11-19-20(12-14)31-13-30-19/h2-12,21-23H,13H2,1H3/t21?,22-,23-,26?/m0/s1.
What are the key properties of (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 409.44 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-(1,3-benzodioxol-5-yl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 1036789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).