4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol

C21H14N4O — CID 58354688

IUPAC4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol
SMILESOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
InChIInChI=1S/C21H14N4O/c26-16-5-3-13(4-6-16)15-8-18-17-9-19(14-2-1-7-22-10-14)23-12-20(17)25-21(18)24-11-15/h1-12,26H,(H,24,25)
InChIKeyRNRJTIWXDMOKLI-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.55
Rot. Bonds2

About 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol

4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol (PubChem CID 58354688) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol.

Molecular Properties

Compound Name4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol
PubChem CID58354688
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol
SMILESOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
InChIInChI=1S/C21H14N4O/c26-16-5-3-13(4-6-16)15-8-18-17-9-19(14-2-1-7-22-10-14)23-12-20(17)25-21(18)24-11-15/h1-12,26H,(H,24,25)
InChIKeyRNRJTIWXDMOKLI-UHFFFAOYSA-N
XLogP4.55
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol with MolForge

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Related Compounds

4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44548154
2-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]ethanamine
CID 67320105
12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354739
12-piperidin-1-yl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354665
12-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354638
N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine
CID 58354621
tert-butyl 4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
CID 58354591
4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 11953295
13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44547846
12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354691
acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine
CID 143908275
3-pyridin-3-yl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole
CID 53244604

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol?
The IUPAC name of 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol (CID 58354688) is 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol.
What is the SMILES notation for 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol?
The canonical SMILES for 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol is Oc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1.
What is the InChIKey of 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol?
The InChIKey is RNRJTIWXDMOKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O/c26-16-5-3-13(4-6-16)15-8-18-17-9-19(14-2-1-7-22-10-14)23-12-20(17)25-21(18)24-11-15/h1-12,26H,(H,24,25).
What are the key properties of 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol?
4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol has a molecular weight of 338.37 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenol is sourced from PubChem (CID 58354688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).