1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C23H23NO5 — CID 5011732

IUPAC1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(CCO)C(=O)C12
InChIInChI=1S/C23H23NO5/c1-28-22(29-2)23-15-9-5-3-7-13(15)17(14-8-4-6-10-16(14)23)18-19(23)21(27)24(11-12-25)20(18)26/h3-10,17-19,22,25H,11-12H2,1-2H3
InChIKeyDMDFKQYCXNWYBH-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.64
Rot. Bonds5

About 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 5011732) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 Name1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID5011732
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(CCO)C(=O)C12
InChIInChI=1S/C23H23NO5/c1-28-22(29-2)23-15-9-5-3-7-13(15)17(14-8-4-6-10-16(14)23)18-19(23)21(27)24(11-12-25)20(18)26/h3-10,17-19,22,25H,11-12H2,1-2H3
InChIKeyDMDFKQYCXNWYBH-UHFFFAOYSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 5011732) is 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(CCO)C(=O)C12.
What is the InChIKey of 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 DMDFKQYCXNWYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-28-22(29-2)23-15-9-5-3-7-13(15)17(14-8-4-6-10-16(14)23)18-19(23)21(27)24(11-12-25)20(18)26/h3-10,17-19,22,25H,11-12H2,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 393.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-17-(2-hydroxyethyl)-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 5011732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).