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

C27H23NO2 — CID 2836791

IUPAC17-(2,4-dimethylphenyl)-1-methyl-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(C)(c5ccccc54)C3C2=O)c(C)c1
InChIInChI=1S/C27H23NO2/c1-15-12-13-21(16(2)14-15)28-25(29)23-22-17-8-4-6-10-19(17)27(3,24(23)26(28)30)20-11-7-5-9-18(20)22/h4-14,22-24H,1-3H3
InChIKeyKHPICQHPOKRSSW-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.87
Rot. Bonds1

About 17-(2,4-dimethylphenyl)-1-methyl-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-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2836791) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 17-(2,4-dimethylphenyl)-1-methyl-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-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2836791
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name17-(2,4-dimethylphenyl)-1-methyl-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(C)(c5ccccc54)C3C2=O)c(C)c1
InChIInChI=1S/C27H23NO2/c1-15-12-13-21(16(2)14-15)28-25(29)23-22-17-8-4-6-10-19(17)27(3,24(23)26(28)30)20-11-7-5-9-18(20)22/h4-14,22-24H,1-3H3
InChIKeyKHPICQHPOKRSSW-UHFFFAOYSA-N
XLogP4.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(2,4-dimethylphenyl)-1-methyl-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-(2,4-dimethylphenyl)-1-methyl-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-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2836791) is 17-(2,4-dimethylphenyl)-1-methyl-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-methyl-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-methyl-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(C)(c5ccccc54)C3C2=O)c(C)c1.
What is the InChIKey of 17-(2,4-dimethylphenyl)-1-methyl-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 KHPICQHPOKRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-15-12-13-21(16(2)14-15)28-25(29)23-22-17-8-4-6-10-19(17)27(3,24(23)26(28)30)20-11-7-5-9-18(20)22/h4-14,22-24H,1-3H3.
What are the key properties of 17-(2,4-dimethylphenyl)-1-methyl-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-methyl-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 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,4-dimethylphenyl)-1-methyl-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 2836791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).