2-[[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-3-yl]methylamino]ethanol

C37H36N10O — CID 44572055

IUPAC2-[[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-3-yl]methylamino]ethanol
SMILESOCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C37H36N10O/c48-21-17-38-23-33-42-45-37-30-22-29(26-6-2-1-3-7-26)34(40-31(30)15-20-47(33)37)27-11-9-25(10-12-27)24-46-18-13-28(14-19-46)35-41-36(44-43-35)32-8-4-5-16-39-32/h1-12,15-16,20,22,28,38,48H,13-14,17-19,21,23-24H2,(H,41,43,44)
InChIKeyVAUFUYIXMLRDFA-UHFFFAOYSA-N
MW636.76 g/mol
LogP5.25
Rot. Bonds10

About 2-[[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-3-yl]methylamino]ethanol

2-[[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-3-yl]methylamino]ethanol (PubChem CID 44572055) has the molecular formula C37H36N10O and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-[[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-3-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[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-3-yl]methylamino]ethanol
PubChem CID44572055
Molecular FormulaC37H36N10O
Molecular Weight636.76 g/mol
Exact Mass636.31
IUPAC Name2-[[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-3-yl]methylamino]ethanol
SMILESOCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C37H36N10O/c48-21-17-38-23-33-42-45-37-30-22-29(26-6-2-1-3-7-26)34(40-31(30)15-20-47(33)37)27-11-9-25(10-12-27)24-46-18-13-28(14-19-46)35-41-36(44-43-35)32-8-4-5-16-39-32/h1-12,15-16,20,22,28,38,48H,13-14,17-19,21,23-24H2,(H,41,43,44)
InChIKeyVAUFUYIXMLRDFA-UHFFFAOYSA-N
XLogP5.25
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[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-3-yl]methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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-3-yl]methylamino]ethanol?
The IUPAC name of 2-[[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-3-yl]methylamino]ethanol (CID 44572055) is 2-[[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-3-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[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-3-yl]methylamino]ethanol?
The canonical SMILES for 2-[[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-3-yl]methylamino]ethanol is OCCNCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12.
What is the InChIKey of 2-[[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-3-yl]methylamino]ethanol?
The InChIKey is VAUFUYIXMLRDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N10O/c48-21-17-38-23-33-42-45-37-30-22-29(26-6-2-1-3-7-26)34(40-31(30)15-20-47(33)37)27-11-9-25(10-12-27)24-46-18-13-28(14-19-46)35-41-36(44-43-35)32-8-4-5-16-39-32/h1-12,15-16,20,22,28,38,48H,13-14,17-19,21,23-24H2,(H,41,43,44).
What are the key properties of 2-[[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-3-yl]methylamino]ethanol?
2-[[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-3-yl]methylamino]ethanol has a molecular weight of 636.76 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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-3-yl]methylamino]ethanol is sourced from PubChem (CID 44572055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).