17-(2-ethylphenyl)-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 2859349

IUPAC17-(2-ethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCc1ccccc1N1C(=O)C2C3c4ccccc4C(CO)(c4ccccc43)C2C1=O
InChIInChI=1S/C27H23NO3/c1-2-16-9-3-8-14-21(16)28-25(30)23-22-17-10-4-6-12-19(17)27(15-29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24,29H,2,15H2,1H3
InChIKeyVKOUJLZCQHFUKH-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.79
Rot. Bonds3

About 17-(2-ethylphenyl)-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-ethylphenyl)-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 2859349) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 17-(2-ethylphenyl)-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-ethylphenyl)-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 CID2859349
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name17-(2-ethylphenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCc1ccccc1N1C(=O)C2C3c4ccccc4C(CO)(c4ccccc43)C2C1=O
InChIInChI=1S/C27H23NO3/c1-2-16-9-3-8-14-21(16)28-25(30)23-22-17-10-4-6-12-19(17)27(15-29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24,29H,2,15H2,1H3
InChIKeyVKOUJLZCQHFUKH-UHFFFAOYSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(2-ethylphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 17-(2-ethylphenyl)-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-ethylphenyl)-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 2859349) is 17-(2-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-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 CCc1ccccc1N1C(=O)C2C3c4ccccc4C(CO)(c4ccccc43)C2C1=O.
What is the InChIKey of 17-(2-ethylphenyl)-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 VKOUJLZCQHFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-2-16-9-3-8-14-21(16)28-25(30)23-22-17-10-4-6-12-19(17)27(15-29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24,29H,2,15H2,1H3.
What are the key properties of 17-(2-ethylphenyl)-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-ethylphenyl)-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 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-ethylphenyl)-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 2859349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).