4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol

C40H34N9O+ — CID 90820096

IUPAC4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol
SMILESOc1ccc(-n2nc[n+]3ccc4nc(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)c(-c5ccccc5)cc4c23)cc1
InChIInChI=1S/C40H33N9O/c50-32-15-13-31(14-16-32)49-40-34-24-33(28-6-2-1-3-7-28)37(43-35(34)19-23-48(40)26-42-49)29-11-9-27(10-12-29)25-47-21-17-30(18-22-47)38-44-39(46-45-38)36-8-4-5-20-41-36/h1-16,19-20,23-24,26,30H,17-18,21-22,25H2,(H-,41,44,45,46,50)/p+1
InChIKeyRAFALVGCRXIYEC-UHFFFAOYSA-O
MW656.77 g/mol
LogP6.76
Rot. Bonds7

About 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol

4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol (PubChem CID 90820096) has the molecular formula C40H34N9O+ and a molecular weight of 656.77 g/mol. Its IUPAC name is 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol
PubChem CID90820096
Molecular FormulaC40H34N9O+
Molecular Weight656.77 g/mol
Exact Mass656.29
IUPAC Name4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol
SMILESOc1ccc(-n2nc[n+]3ccc4nc(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)c(-c5ccccc5)cc4c23)cc1
InChIInChI=1S/C40H33N9O/c50-32-15-13-31(14-16-32)49-40-34-24-33(28-6-2-1-3-7-28)37(43-35(34)19-23-48(40)26-42-49)29-11-9-27(10-12-29)25-47-21-17-30(18-22-47)38-44-39(46-45-38)36-8-4-5-20-41-36/h1-16,19-20,23-24,26,30H,17-18,21-22,25H2,(H-,41,44,45,46,50)/p+1
InChIKeyRAFALVGCRXIYEC-UHFFFAOYSA-O
XLogP6.76
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol with MolForge

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Related Compounds

3-methyl-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
CID 15979148
1,2,4-Triazolo[3,4-f][1,6]naphthyridine, 9-phenyl-8-[4-[[4-[5-(2-pyridinyl)-1H-1,2,4-triazol-3-yl]-1-piperidinyl]methyl]phenyl]-
CID 15979276
9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-amine
CID 16091080
3-((4-methylpiperazin-1-yl)methyl)-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
CID 44572054
2-((9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl)methylamino)ethanol
CID 44572055
1-(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl)urea
CID 44572052
3-[4-Amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514992
3-[4-Amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515009
3-[4-Amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515020
3-[4-Amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515036
3-[4-Amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515062
3-[4-Amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515178

Frequently Asked Questions

What is the IUPAC name of 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?
The IUPAC name of 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol (CID 90820096) is 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol.
What is the SMILES notation for 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?
The canonical SMILES for 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol is Oc1ccc(-n2nc[n+]3ccc4nc(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)c(-c5ccccc5)cc4c23)cc1.
What is the InChIKey of 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?
The InChIKey is RAFALVGCRXIYEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H33N9O/c50-32-15-13-31(14-16-32)49-40-34-24-33(28-6-2-1-3-7-28)37(43-35(34)19-23-48(40)26-42-49)29-11-9-27(10-12-29)25-47-21-17-30(18-22-47)38-44-39(46-45-38)36-8-4-5-20-41-36/h1-16,19-20,23-24,26,30H,17-18,21-22,25H2,(H-,41,44,45,46,50)/p+1.
What are the key properties of 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?
4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol has a molecular weight of 656.77 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol is sourced from PubChem (CID 90820096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).