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

C28H25NO4 — CID 5182529

IUPAC1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCOc1ccc(N2C(=O)C3C4c5ccccc5C(CO)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C28H25NO4/c1-2-15-33-18-13-11-17(12-14-18)29-26(31)24-23-19-7-3-5-9-21(19)28(16-30,25(24)27(29)32)22-10-6-4-8-20(22)23/h3-14,23-25,30H,2,15-16H2,1H3
InChIKeyIBGDJVYOGMYTGO-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.02
Rot. Bonds5

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

1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 5182529) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-(hydroxymethyl)-17-(4-propoxyphenyl)-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-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID5182529
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCOc1ccc(N2C(=O)C3C4c5ccccc5C(CO)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C28H25NO4/c1-2-15-33-18-13-11-17(12-14-18)29-26(31)24-23-19-7-3-5-9-21(19)28(16-30,25(24)27(29)32)22-10-6-4-8-20(22)23/h3-14,23-25,30H,2,15-16H2,1H3
InChIKeyIBGDJVYOGMYTGO-UHFFFAOYSA-N
XLogP4.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(hydroxymethyl)-17-(4-propoxyphenyl)-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-(hydroxymethyl)-17-(4-propoxyphenyl)-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-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 5182529) is 1-(hydroxymethyl)-17-(4-propoxyphenyl)-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-(hydroxymethyl)-17-(4-propoxyphenyl)-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-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCOc1ccc(N2C(=O)C3C4c5ccccc5C(CO)(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 1-(hydroxymethyl)-17-(4-propoxyphenyl)-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 IBGDJVYOGMYTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-15-33-18-13-11-17(12-14-18)29-26(31)24-23-19-7-3-5-9-21(19)28(16-30,25(24)27(29)32)22-10-6-4-8-20(22)23/h3-14,23-25,30H,2,15-16H2,1H3.
What are the key properties of 1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(hydroxymethyl)-17-(4-propoxyphenyl)-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 439.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-17-(4-propoxyphenyl)-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 5182529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).