3-methyl-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]naphthyridine

C35H31N9 — CID 15979148

IUPAC3-methyl-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]naphthyridine
SMILESCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C35H31N9/c1-23-39-42-35-29-21-28(25-7-3-2-4-8-25)32(37-30(29)16-20-44(23)35)26-12-10-24(11-13-26)22-43-18-14-27(15-19-43)33-38-34(41-40-33)31-9-5-6-17-36-31/h2-13,16-17,20-21,27H,14-15,18-19,22H2,1H3,(H,38,40,41)
InChIKeyLTQUYIDRVVZZIM-UHFFFAOYSA-N
MW577.70 g/mol
LogP6.48
Rot. Bonds6

About 3-methyl-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]naphthyridine

3-methyl-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]naphthyridine (PubChem CID 15979148) has the molecular formula C35H31N9 and a molecular weight of 577.70 g/mol. Its IUPAC name is 3-methyl-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]naphthyridine.

Molecular Properties

Compound Name3-methyl-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]naphthyridine
PubChem CID15979148
Molecular FormulaC35H31N9
Molecular Weight577.70 g/mol
Exact Mass577.27
IUPAC Name3-methyl-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]naphthyridine
SMILESCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C35H31N9/c1-23-39-42-35-29-21-28(25-7-3-2-4-8-25)32(37-30(29)16-20-44(23)35)26-12-10-24(11-13-26)22-43-18-14-27(15-19-43)33-38-34(41-40-33)31-9-5-6-17-36-31/h2-13,16-17,20-21,27H,14-15,18-19,22H2,1H3,(H,38,40,41)
InChIKeyLTQUYIDRVVZZIM-UHFFFAOYSA-N
XLogP6.48
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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]naphthyridine?
The IUPAC name of 3-methyl-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]naphthyridine (CID 15979148) is 3-methyl-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]naphthyridine.
What is the SMILES notation for 3-methyl-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]naphthyridine?
The canonical SMILES for 3-methyl-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]naphthyridine is Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12.
What is the InChIKey of 3-methyl-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]naphthyridine?
The InChIKey is LTQUYIDRVVZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N9/c1-23-39-42-35-29-21-28(25-7-3-2-4-8-25)32(37-30(29)16-20-44(23)35)26-12-10-24(11-13-26)22-43-18-14-27(15-19-43)33-38-34(41-40-33)31-9-5-6-17-36-31/h2-13,16-17,20-21,27H,14-15,18-19,22H2,1H3,(H,38,40,41).
What are the key properties of 3-methyl-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]naphthyridine?
3-methyl-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]naphthyridine has a molecular weight of 577.70 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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]naphthyridine is sourced from PubChem (CID 15979148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).