17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol

C23H23NO2 — CID 91020802

IUPAC17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
SMILESCCCCCn1c(O)c2c(c1O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C23H23NO2/c1-2-3-8-13-24-22(25)20-18-14-9-4-5-10-15(14)19(21(20)23(24)26)17-12-7-6-11-16(17)18/h4-7,9-12,18-19,25-26H,2-3,8,13H2,1H3
InChIKeyXAQXPWIZUAEXPX-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.08
Rot. Bonds4

About 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol

17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol (PubChem CID 91020802) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol.

Molecular Properties

Compound Name17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
PubChem CID91020802
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
SMILESCCCCCn1c(O)c2c(c1O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C23H23NO2/c1-2-3-8-13-24-22(25)20-18-14-9-4-5-10-15(14)19(21(20)23(24)26)17-12-7-6-11-16(17)18/h4-7,9-12,18-19,25-26H,2-3,8,13H2,1H3
InChIKeyXAQXPWIZUAEXPX-UHFFFAOYSA-N
XLogP5.08
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
The IUPAC name of 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol (CID 91020802) is 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol.
What is the SMILES notation for 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
The canonical SMILES for 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol is CCCCCn1c(O)c2c(c1O)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
The InChIKey is XAQXPWIZUAEXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-2-3-8-13-24-22(25)20-18-14-9-4-5-10-15(14)19(21(20)23(24)26)17-12-7-6-11-16(17)18/h4-7,9-12,18-19,25-26H,2-3,8,13H2,1H3.
What are the key properties of 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol has a molecular weight of 345.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol is sourced from PubChem (CID 91020802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).