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

C33H43NO3 — CID 155560208

IUPAC1-(heptoxymethyl)-17-heptyl-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)N(CCCCCCC)C(=O)C12
InChIInChI=1S/C33H43NO3/c1-3-5-7-9-15-21-34-31(35)29-28-24-17-11-13-19-26(24)33(30(29)32(34)36,27-20-14-12-18-25(27)28)23-37-22-16-10-8-6-4-2/h11-14,17-20,28-30H,3-10,15-16,21-23H2,1-2H3
InChIKeySDBPPUWCMKGGCN-UHFFFAOYSA-N
MW501.71 g/mol
LogP6.99
Rot. Bonds14

About 1-(heptoxymethyl)-17-heptyl-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-heptyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 155560208) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is 1-(heptoxymethyl)-17-heptyl-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-heptyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID155560208
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name1-(heptoxymethyl)-17-heptyl-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)N(CCCCCCC)C(=O)C12
InChIInChI=1S/C33H43NO3/c1-3-5-7-9-15-21-34-31(35)29-28-24-17-11-13-19-26(24)33(30(29)32(34)36,27-20-14-12-18-25(27)28)23-37-22-16-10-8-6-4-2/h11-14,17-20,28-30H,3-10,15-16,21-23H2,1-2H3
InChIKeySDBPPUWCMKGGCN-UHFFFAOYSA-N
XLogP6.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(heptoxymethyl)-17-heptyl-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 1-(heptoxymethyl)-17-heptyl-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-heptyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 155560208) is 1-(heptoxymethyl)-17-heptyl-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-heptyl-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-heptyl-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)N(CCCCCCC)C(=O)C12.
What is the InChIKey of 1-(heptoxymethyl)-17-heptyl-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 SDBPPUWCMKGGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO3/c1-3-5-7-9-15-21-34-31(35)29-28-24-17-11-13-19-26(24)33(30(29)32(34)36,27-20-14-12-18-25(27)28)23-37-22-16-10-8-6-4-2/h11-14,17-20,28-30H,3-10,15-16,21-23H2,1-2H3.
What are the key properties of 1-(heptoxymethyl)-17-heptyl-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-heptyl-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 501.71 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptoxymethyl)-17-heptyl-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 155560208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).