4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid

C27H23N5O3 — CID 89454429

IUPAC4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid
SMILESCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)CCC(=O)O)cc4)nc3ccn12
InChIInChI=1S/C27H23N5O3/c1-17-30-31-27-22-15-21(19-5-3-2-4-6-19)26(29-23(22)13-14-32(17)27)20-9-7-18(8-10-20)16-28-24(33)11-12-25(34)35/h2-10,13-15H,11-12,16H2,1H3,(H,28,33)(H,34,35)
InChIKeyLXWSHXDDAIYBLI-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.40
Rot. Bonds7

About 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid

4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 89454429) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID89454429
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid
SMILESCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)CCC(=O)O)cc4)nc3ccn12
InChIInChI=1S/C27H23N5O3/c1-17-30-31-27-22-15-21(19-5-3-2-4-6-19)26(29-23(22)13-14-32(17)27)20-9-7-18(8-10-20)16-28-24(33)11-12-25(34)35/h2-10,13-15H,11-12,16H2,1H3,(H,28,33)(H,34,35)
InChIKeyLXWSHXDDAIYBLI-UHFFFAOYSA-N
XLogP4.40
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxyphenyl)-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]acetamide
CID 59473048
N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]quinoline-3-carboxamide
CID 59473013
2-(2,3-dihydroxyphenyl)-2-methyl-N-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methyl]propanamide
CID 89454732
[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methanamine
CID 59473066
8,9-diphenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridine
CID 141180044
[4-[3-(1-methylpyrazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine
CID 59472900
[4-[3-(1-methyl-5-phenylpyrazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine
CID 15980361
[4-(3-imidazo[1,2-a]pyridin-2-yl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methanamine
CID 67347311
[4-[3-(azetidin-1-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine
CID 59472965
N-methyl-N-[[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methyl]ethanamine
CID 143370884
N-[1-[4-[3-(1-methylimidazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclopropyl]-2-pyridin-3-ylacetamide
CID 59473022
1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine
CID 59473018

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid (CID 89454429) is 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid is Cc1nnc2c3cc(-c4ccccc4)c(-c4ccc(CNC(=O)CCC(=O)O)cc4)nc3ccn12.
What is the InChIKey of 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is LXWSHXDDAIYBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-17-30-31-27-22-15-21(19-5-3-2-4-6-19)26(29-23(22)13-14-32(17)27)20-9-7-18(8-10-20)16-28-24(33)11-12-25(34)35/h2-10,13-15H,11-12,16H2,1H3,(H,28,33)(H,34,35).
What are the key properties of 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methyl-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 89454429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).