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

C27H23NO3 — CID 3114513

IUPAC17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(CO)(c5ccccc54)C3C2=O)c(C)c1
InChIInChI=1S/C27H23NO3/c1-15-11-12-21(16(2)13-15)28-25(30)23-22-17-7-3-5-9-19(17)27(14-29,24(23)26(28)31)20-10-6-4-8-18(20)22/h3-13,22-24,29H,14H2,1-2H3
InChIKeyCTOXGDUXEDQHHP-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.85
Rot. Bonds2

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

17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3114513) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 Name17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3114513
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(CO)(c5ccccc54)C3C2=O)c(C)c1
InChIInChI=1S/C27H23NO3/c1-15-11-12-21(16(2)13-15)28-25(30)23-22-17-7-3-5-9-19(17)27(14-29,24(23)26(28)31)20-10-6-4-8-18(20)22/h3-13,22-24,29H,14H2,1-2H3
InChIKeyCTOXGDUXEDQHHP-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3114513) is 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)C3C4c5ccccc5C(CO)(c5ccccc54)C3C2=O)c(C)c1.
What is the InChIKey of 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 CTOXGDUXEDQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-15-11-12-21(16(2)13-15)28-25(30)23-22-17-7-3-5-9-19(17)27(14-29,24(23)26(28)31)20-10-6-4-8-18(20)22/h3-13,22-24,29H,14H2,1-2H3.
What are the key properties of 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 409.49 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,4-dimethylphenyl)-1-(hydroxymethyl)-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 3114513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).