5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol

C28H33NO2 — CID 6612994

IUPAC5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol
SMILESOCCCCCN1Cc2ccccc2-c2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C28H33NO2/c30-18-10-2-9-17-29-20-24-13-5-7-15-27(24)28-16-8-6-14-25(28)21-31-22-26(29)19-23-11-3-1-4-12-23/h1,3-8,11-16,26,30H,2,9-10,17-22H2
InChIKeyNTWCUYZFZVOUOW-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.46
Rot. Bonds7

About 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol

5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol (PubChem CID 6612994) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol
PubChem CID6612994
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol
SMILESOCCCCCN1Cc2ccccc2-c2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C28H33NO2/c30-18-10-2-9-17-29-20-24-13-5-7-15-27(24)28-16-8-6-14-25(28)21-31-22-26(29)19-23-11-3-1-4-12-23/h1,3-8,11-16,26,30H,2,9-10,17-22H2
InChIKeyNTWCUYZFZVOUOW-UHFFFAOYSA-N
XLogP5.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol?
The IUPAC name of 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol (CID 6612994) is 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol.
What is the SMILES notation for 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol?
The canonical SMILES for 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol is OCCCCCN1Cc2ccccc2-c2ccccc2COCC1Cc1ccccc1.
What is the InChIKey of 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol?
The InChIKey is NTWCUYZFZVOUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c30-18-10-2-9-17-29-20-24-13-5-7-15-27(24)28-16-8-6-14-25(28)21-31-22-26(29)19-23-11-3-1-4-12-23/h1,3-8,11-16,26,30H,2,9-10,17-22H2.
What are the key properties of 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol?
5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol has a molecular weight of 415.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-benzyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-12-yl)pentan-1-ol is sourced from PubChem (CID 6612994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).