ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate

C32H28N6O2 — CID 141488182

IUPACethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C
InChIInChI=1S/C32H28N6O2/c1-3-40-32(39)26-8-4-5-9-29(26)34-19-25-12-11-24(17-21(25)2)28-14-15-30-31(35-28)38(37-36-30)20-22-10-13-27-23(18-22)7-6-16-33-27/h4-18,34H,3,19-20H2,1-2H3
InChIKeyDGVXUMXTTTULTJ-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.19
Rot. Bonds8

About ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate

ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate (PubChem CID 141488182) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate
PubChem CID141488182
Molecular FormulaC32H28N6O2
Molecular Weight528.62 g/mol
Exact Mass528.23
IUPAC Nameethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C
InChIInChI=1S/C32H28N6O2/c1-3-40-32(39)26-8-4-5-9-29(26)34-19-25-12-11-24(17-21(25)2)28-14-15-30-31(35-28)38(37-36-30)20-22-10-13-27-23(18-22)7-6-16-33-27/h4-18,34H,3,19-20H2,1-2H3
InChIKeyDGVXUMXTTTULTJ-UHFFFAOYSA-N
XLogP6.19
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate with MolForge

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Related Compounds

2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate
CID 140667578
2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate
CID 140667584
2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-methylpropanoate
CID 140667566
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 71767761
N-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 54670238
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
CID 135353726
2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
CID 131740796
2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155352022
6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514805
6-[[5-(3-fluorophenyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670606
6-[[5-(2-chloro-4-pyridinyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate?
The IUPAC name of ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate (CID 141488182) is ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate?
The canonical SMILES for ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate is CCOC(=O)c1ccccc1NCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C.
What is the InChIKey of ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate?
The InChIKey is DGVXUMXTTTULTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2/c1-3-40-32(39)26-8-4-5-9-29(26)34-19-25-12-11-24(17-21(25)2)28-14-15-30-31(35-28)38(37-36-30)20-22-10-13-27-23(18-22)7-6-16-33-27/h4-18,34H,3,19-20H2,1-2H3.
What are the key properties of ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate?
ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate has a molecular weight of 528.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate is sourced from PubChem (CID 141488182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).