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

C26H29NO3 — CID 155551511

IUPAC1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C26H29NO3/c1-2-3-4-5-10-15-30-16-26-19-13-8-6-11-17(19)21(18-12-7-9-14-20(18)26)22-23(26)25(29)27-24(22)28/h6-9,11-14,21-23H,2-5,10,15-16H2,1H3,(H,27,28,29)
InChIKeyGJAXQWMETRTSDF-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.31
Rot. Bonds8

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

1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 155551511) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-(heptoxymethyl)-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 Name1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID155551511
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C26H29NO3/c1-2-3-4-5-10-15-30-16-26-19-13-8-6-11-17(19)21(18-12-7-9-14-20(18)26)22-23(26)25(29)27-24(22)28/h6-9,11-14,21-23H,2-5,10,15-16H2,1H3,(H,27,28,29)
InChIKeyGJAXQWMETRTSDF-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(heptoxymethyl)-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 1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 155551511) is 1-(heptoxymethyl)-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 1-(heptoxymethyl)-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 1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.
What is the InChIKey of 1-(heptoxymethyl)-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 GJAXQWMETRTSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-2-3-4-5-10-15-30-16-26-19-13-8-6-11-17(19)21(18-12-7-9-14-20(18)26)22-23(26)25(29)27-24(22)28/h6-9,11-14,21-23H,2-5,10,15-16H2,1H3,(H,27,28,29).
What are the key properties of 1-(heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(heptoxymethyl)-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 403.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptoxymethyl)-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 155551511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).