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

C27H26N6O2 — CID 140667578

IUPAC2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate
SMILESCC(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C
InChIInChI=1S/C27H26N6O2/c1-18-14-22(6-7-23(18)16-28-12-13-35-19(2)34)25-9-10-26-27(30-25)33(32-31-26)17-20-5-8-24-21(15-20)4-3-11-29-24/h3-11,14-15,28H,12-13,16-17H2,1-2H3
InChIKeyKUWOYAHXKPUNPD-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.05
Rot. Bonds8

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

2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate (PubChem CID 140667578) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate
PubChem CID140667578
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate
SMILESCC(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C
InChIInChI=1S/C27H26N6O2/c1-18-14-22(6-7-23(18)16-28-12-13-35-19(2)34)25-9-10-26-27(30-25)33(32-31-26)17-20-5-8-24-21(15-20)4-3-11-29-24/h3-11,14-15,28H,12-13,16-17H2,1-2H3
InChIKeyKUWOYAHXKPUNPD-UHFFFAOYSA-N
XLogP4.05
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate 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 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
ethyl 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]benzoate
CID 141488182
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
2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate
CID 71767484
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
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
2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
CID 131740796
6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514805
1-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]propan-2-one
CID 58514893
N-[2,6-difluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]formamide
CID 162489857

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate?
The IUPAC name of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate (CID 140667578) is 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate.
What is the SMILES notation for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate?
The canonical SMILES for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate is CC(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1C.
What is the InChIKey of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate?
The InChIKey is KUWOYAHXKPUNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-18-14-22(6-7-23(18)16-28-12-13-35-19(2)34)25-9-10-26-27(30-25)33(32-31-26)17-20-5-8-24-21(15-20)4-3-11-29-24/h3-11,14-15,28H,12-13,16-17H2,1-2H3.
What are the key properties of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate?
2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate has a molecular weight of 466.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl acetate is sourced from PubChem (CID 140667578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).