17-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H23NO2 — CID 2898196

IUPAC17-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(C)(c3ccccc31)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C27H23NO2/c1-26-18-12-6-8-14-20(18)27(2,21-15-9-7-13-19(21)26)23-22(26)24(29)28(25(23)30)16-17-10-4-3-5-11-17/h3-15,22-23H,16H2,1-2H3
InChIKeyTYFXMSSIGJAMME-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.43
Rot. Bonds2

About 17-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2898196) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 17-benzyl-1,8-dimethyl-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-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2898196
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name17-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(C)(c3ccccc31)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C27H23NO2/c1-26-18-12-6-8-14-20(18)27(2,21-15-9-7-13-19(21)26)23-22(26)24(29)28(25(23)30)16-17-10-4-3-5-11-17/h3-15,22-23H,16H2,1-2H3
InChIKeyTYFXMSSIGJAMME-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-benzyl-1,8-dimethyl-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-benzyl-1,8-dimethyl-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-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2898196) is 17-benzyl-1,8-dimethyl-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-benzyl-1,8-dimethyl-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-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC12c3ccccc3C(C)(c3ccccc31)C1C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 17-benzyl-1,8-dimethyl-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 TYFXMSSIGJAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-26-18-12-6-8-14-20(18)27(2,21-15-9-7-13-19(21)26)23-22(26)24(29)28(25(23)30)16-17-10-4-3-5-11-17/h3-15,22-23H,16H2,1-2H3.
What are the key properties of 17-benzyl-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-benzyl-1,8-dimethyl-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 393.49 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-1,8-dimethyl-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 2898196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).