2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid

C30H27N5O4 — CID 118690758

IUPAC2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1Cc1ccccc1
InChIInChI=1S/C30H27N5O4/c36-27-17-28(34-12-14-39-15-13-34)31-29-23(10-5-11-24(27)29)26-19-35(33-32-26)18-21-8-4-9-22(30(37)38)25(21)16-20-6-2-1-3-7-20/h1-11,17,19H,12-16,18H2,(H,31,36)(H,37,38)
InChIKeyUDYLPXOGFFDPBI-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.96
Rot. Bonds7

About 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid

2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid (PubChem CID 118690758) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid
PubChem CID118690758
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1Cc1ccccc1
InChIInChI=1S/C30H27N5O4/c36-27-17-28(34-12-14-39-15-13-34)31-29-23(10-5-11-24(27)29)26-19-35(33-32-26)18-21-8-4-9-22(30(37)38)25(21)16-20-6-2-1-3-7-20/h1-11,17,19H,12-16,18H2,(H,31,36)(H,37,38)
InChIKeyUDYLPXOGFFDPBI-UHFFFAOYSA-N
XLogP3.96
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

8-(2-acetylphenyl)-2-morpholin-4-yl-1H-quinolin-4-one
CID 69199746
1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 118690812
carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one
CID 159682877
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
2-[1-(6-methyl-2-morpholin-4-yl-4-oxo-1H-1,7-naphthyridin-8-yl)ethylamino]benzoic acid
CID 171520548
8-chloro-2-morpholin-4-yl-1H-1,7-naphthyridin-4-one;ethane
CID 145012194
1-benzyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 39249339
4-[3-(1-benzyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]-1H-quinolin-2-one
CID 166253991
5-(1-benzyltriazol-4-yl)-1H-pyrimidine-2,4-dione
CID 122373099
2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one
CID 46850154
5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine
CID 134080308
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid (CID 118690758) is 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid?
The InChIKey is UDYLPXOGFFDPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c36-27-17-28(34-12-14-39-15-13-34)31-29-23(10-5-11-24(27)29)26-19-35(33-32-26)18-21-8-4-9-22(30(37)38)25(21)16-20-6-2-1-3-7-20/h1-11,17,19H,12-16,18H2,(H,31,36)(H,37,38).
What are the key properties of 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid?
2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid has a molecular weight of 521.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118690758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).