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

C18H13NO2 — CID 123679440

IUPAC17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
SMILESOc1[nH]c(O)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-14,19-21H
InChIKeyNDSRZGVXDCNZCI-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.41
Rot. Bonds

About 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-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 123679440) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 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-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
PubChem CID123679440
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
SMILESOc1[nH]c(O)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-14,19-21H
InChIKeyNDSRZGVXDCNZCI-UHFFFAOYSA-N
XLogP3.41
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 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-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol (CID 123679440) is 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-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-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol is Oc1[nH]c(O)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 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 NDSRZGVXDCNZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-14,19-21H.
What are the key properties of 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-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 275.31 g/mol, XLogP of 3.41, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123679440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).