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

C25H27NO2 — CID 155528573

IUPAC17-hexyl-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCCCCN1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIInChI=1S/C25H27NO2/c1-3-4-5-10-15-26-23(27)21-20-16-11-6-8-13-18(16)25(2,22(21)24(26)28)19-14-9-7-12-17(19)20/h6-9,11-14,20-22H,3-5,10,15H2,1-2H3
InChIKeyIDONKHMTHFSOMG-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.63
Rot. Bonds5

About 17-hexyl-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-hexyl-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 155528573) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 17-hexyl-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-hexyl-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 CID155528573
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name17-hexyl-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCCCCN1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIInChI=1S/C25H27NO2/c1-3-4-5-10-15-26-23(27)21-20-16-11-6-8-13-18(16)25(2,22(21)24(26)28)19-14-9-7-12-17(19)20/h6-9,11-14,20-22H,3-5,10,15H2,1-2H3
InChIKeyIDONKHMTHFSOMG-UHFFFAOYSA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 17-hexyl-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-hexyl-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 155528573) is 17-hexyl-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-hexyl-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-hexyl-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 CCCCCCN1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O.
What is the InChIKey of 17-hexyl-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 IDONKHMTHFSOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-4-5-10-15-26-23(27)21-20-16-11-6-8-13-18(16)25(2,22(21)24(26)28)19-14-9-7-12-17(19)20/h6-9,11-14,20-22H,3-5,10,15H2,1-2H3.
What are the key properties of 17-hexyl-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-hexyl-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 373.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hexyl-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 155528573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).