9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol

C17H11N3O — CID 14783715

IUPAC9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol
SMILESOc1ccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c2c1
InChIInChI=1S/C17H11N3O/c21-9-5-6-13-11(7-9)16-17(20-13)15-10-3-1-2-4-12(10)19-14(15)8-18-16/h1-8,19-21H
InChIKeyACSPMRKGHFSWOC-UHFFFAOYSA-N
MW273.30 g/mol
LogP4.06
Rot. Bonds

About 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol

9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol (PubChem CID 14783715) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol.

Molecular Properties

Compound Name9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol
PubChem CID14783715
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol
SMILESOc1ccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c2c1
InChIInChI=1S/C17H11N3O/c21-9-5-6-13-11(7-9)16-17(20-13)15-10-3-1-2-4-12(10)19-14(15)8-18-16/h1-8,19-21H
InChIKeyACSPMRKGHFSWOC-UHFFFAOYSA-N
XLogP4.06
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol?
The IUPAC name of 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol (CID 14783715) is 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol.
What is the SMILES notation for 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol?
The canonical SMILES for 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol is Oc1ccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c2c1.
What is the InChIKey of 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol?
The InChIKey is ACSPMRKGHFSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O/c21-9-5-6-13-11(7-9)16-17(20-13)15-10-3-1-2-4-12(10)19-14(15)8-18-16/h1-8,19-21H.
What are the key properties of 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol?
9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol has a molecular weight of 273.30 g/mol, XLogP of 4.06, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-16-ol is sourced from PubChem (CID 14783715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).