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

C25H18N2O5 — CID 2858906

IUPAC1-(hydroxymethyl)-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H18N2O5/c28-13-25-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)25)21-22(25)24(30)26(23(21)29)14-9-11-15(12-10-14)27(31)32/h1-12,20-22,28H,13H2
InChIKeyRHLNRSGMTBMLNN-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.14
Rot. Bonds3

About 1-(hydroxymethyl)-17-(4-nitrophenyl)-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-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2858906) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-(hydroxymethyl)-17-(4-nitrophenyl)-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-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2858906
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name1-(hydroxymethyl)-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H18N2O5/c28-13-25-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)25)21-22(25)24(30)26(23(21)29)14-9-11-15(12-10-14)27(31)32/h1-12,20-22,28H,13H2
InChIKeyRHLNRSGMTBMLNN-UHFFFAOYSA-N
XLogP3.14
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(hydroxymethyl)-17-(4-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2858906) is 1-(hydroxymethyl)-17-(4-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(hydroxymethyl)-17-(4-nitrophenyl)-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 RHLNRSGMTBMLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c28-13-25-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)25)21-22(25)24(30)26(23(21)29)14-9-11-15(12-10-14)27(31)32/h1-12,20-22,28H,13H2.
What are the key properties of 1-(hydroxymethyl)-17-(4-nitrophenyl)-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-nitrophenyl)-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 426.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-17-(4-nitrophenyl)-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 2858906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).