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

C26H29NO2 — CID 122366667

IUPAC17-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C26H29NO2/c1-2-3-4-5-6-11-16-27-25(28)23-21-17-12-7-8-13-18(17)22(24(23)26(27)29)20-15-10-9-14-19(20)21/h7-10,12-15,21-24H,2-6,11,16H2,1H3
InChIKeyMKWUSACFWOLBRC-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.24
Rot. Bonds7

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

17-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 122366667) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 17-octyl-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-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID122366667
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name17-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C26H29NO2/c1-2-3-4-5-6-11-16-27-25(28)23-21-17-12-7-8-13-18(17)22(24(23)26(27)29)20-15-10-9-14-19(20)21/h7-10,12-15,21-24H,2-6,11,16H2,1H3
InChIKeyMKWUSACFWOLBRC-UHFFFAOYSA-N
XLogP5.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-octyl-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-octyl-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-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 122366667) is 17-octyl-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-octyl-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-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 17-octyl-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 MKWUSACFWOLBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-2-3-4-5-6-11-16-27-25(28)23-21-17-12-7-8-13-18(17)22(24(23)26(27)29)20-15-10-9-14-19(20)21/h7-10,12-15,21-24H,2-6,11,16H2,1H3.
What are the key properties of 17-octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-octyl-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 387.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-octyl-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 122366667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).