16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol

C17H17NO2 — CID 13472816

IUPAC16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol
SMILESOc1cc2c3c(c1O)CNCC3c1ccccc1CC2
InChIInChI=1S/C17H17NO2/c19-15-7-11-6-5-10-3-1-2-4-12(10)13-8-18-9-14(16(11)13)17(15)20/h1-4,7,13,18-20H,5-6,8-9H2
InChIKeyATOWBZGBEMRWHY-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.43
Rot. Bonds

About 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol

16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol (PubChem CID 13472816) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol.

Molecular Properties

Compound Name16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol
PubChem CID13472816
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol
SMILESOc1cc2c3c(c1O)CNCC3c1ccccc1CC2
InChIInChI=1S/C17H17NO2/c19-15-7-11-6-5-10-3-1-2-4-12(10)13-8-18-9-14(16(11)13)17(15)20/h1-4,7,13,18-20H,5-6,8-9H2
InChIKeyATOWBZGBEMRWHY-UHFFFAOYSA-N
XLogP2.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol?
The IUPAC name of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol (CID 13472816) is 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol.
What is the SMILES notation for 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol?
The canonical SMILES for 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol is Oc1cc2c3c(c1O)CNCC3c1ccccc1CC2.
What is the InChIKey of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol?
The InChIKey is ATOWBZGBEMRWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c19-15-7-11-6-5-10-3-1-2-4-12(10)13-8-18-9-14(16(11)13)17(15)20/h1-4,7,13,18-20H,5-6,8-9H2.
What are the key properties of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol?
16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol has a molecular weight of 267.33 g/mol, XLogP of 2.43, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol is sourced from PubChem (CID 13472816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).