3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol

C18H12N6O — CID 171429372

IUPAC3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol
SMILESOc1cccc(Nc2nc3cnccc3c3nc4cnccn4c23)c1
InChIInChI=1S/C18H12N6O/c25-12-3-1-2-11(8-12)21-18-17-16(13-4-5-19-9-14(13)22-18)23-15-10-20-6-7-24(15)17/h1-10,25H,(H,21,22)
InChIKeyFAUYNTWXURVBIH-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.27
Rot. Bonds2

About 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol

3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol (PubChem CID 171429372) has the molecular formula C18H12N6O and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol.

Molecular Properties

Compound Name3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol
PubChem CID171429372
Molecular FormulaC18H12N6O
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol
SMILESOc1cccc(Nc2nc3cnccc3c3nc4cnccn4c23)c1
InChIInChI=1S/C18H12N6O/c25-12-3-1-2-11(8-12)21-18-17-16(13-4-5-19-9-14(13)22-18)23-15-10-20-6-7-24(15)17/h1-10,25H,(H,21,22)
InChIKeyFAUYNTWXURVBIH-UHFFFAOYSA-N
XLogP3.27
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol?
The IUPAC name of 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol (CID 171429372) is 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol.
What is the SMILES notation for 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol?
The canonical SMILES for 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol is Oc1cccc(Nc2nc3cnccc3c3nc4cnccn4c23)c1.
What is the InChIKey of 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol?
The InChIKey is FAUYNTWXURVBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O/c25-12-3-1-2-11(8-12)21-18-17-16(13-4-5-19-9-14(13)22-18)23-15-10-20-6-7-24(15)17/h1-10,25H,(H,21,22).
What are the key properties of 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol?
3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol has a molecular weight of 328.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8,11,14,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-ylamino)phenol is sourced from PubChem (CID 171429372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).