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

C30H26N6O3 — CID 140667584

IUPAC2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate
SMILESCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)ccc1CNCCOC(=O)c1ccco1
InChIInChI=1S/C30H26N6O3/c1-20-16-23(7-8-24(20)18-31-13-15-39-30(37)28-5-3-14-38-28)26-10-11-27-29(33-26)36(35-34-27)19-21-6-9-25-22(17-21)4-2-12-32-25/h2-12,14,16-17,31H,13,15,18-19H2,1H3
InChIKeyORSPXGYNPCVAKJ-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.94
Rot. Bonds9

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

2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate (PubChem CID 140667584) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate.

Molecular Properties

Compound Name2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate
PubChem CID140667584
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate
SMILESCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)ccc1CNCCOC(=O)c1ccco1
InChIInChI=1S/C30H26N6O3/c1-20-16-23(7-8-24(20)18-31-13-15-39-30(37)28-5-3-14-38-28)26-10-11-27-29(33-26)36(35-34-27)19-21-6-9-25-22(17-21)4-2-12-32-25/h2-12,14,16-17,31H,13,15,18-19H2,1H3
InChIKeyORSPXGYNPCVAKJ-UHFFFAOYSA-N
XLogP4.94
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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 furan-2-carboxylate?
The IUPAC name of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate (CID 140667584) is 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate.
What is the SMILES notation for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate?
The canonical SMILES for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate is Cc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)ccc1CNCCOC(=O)c1ccco1.
What is the InChIKey of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate?
The InChIKey is ORSPXGYNPCVAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-20-16-23(7-8-24(20)18-31-13-15-39-30(37)28-5-3-14-38-28)26-10-11-27-29(33-26)36(35-34-27)19-21-6-9-25-22(17-21)4-2-12-32-25/h2-12,14,16-17,31H,13,15,18-19H2,1H3.
What are the key properties of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate?
2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl furan-2-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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 furan-2-carboxylate is sourced from PubChem (CID 140667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).