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

C34H29N9O — CID 15979149

IUPAC9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
SMILESO=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C34H29N9O/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
InChIKeyQZAVQVPYZPNEQB-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.46
Rot. Bonds6

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

9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one (PubChem CID 15979149) has the molecular formula C34H29N9O and a molecular weight of 579.67 g/mol. Its IUPAC name is 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one.

Molecular Properties

Compound Name9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
PubChem CID15979149
Molecular FormulaC34H29N9O
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Name9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
SMILESO=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12
InChIInChI=1S/C34H29N9O/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
InChIKeyQZAVQVPYZPNEQB-UHFFFAOYSA-N
XLogP5.46
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?
The IUPAC name of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one (CID 15979149) is 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one.
What is the SMILES notation for 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?
The canonical SMILES for 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one is O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12.
What is the InChIKey of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?
The InChIKey is QZAVQVPYZPNEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39).
What are the key properties of 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one?
9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one has a molecular weight of 579.67 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one is sourced from PubChem (CID 15979149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).