tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate

C23H26N6O2 — CID 58303676

IUPACtert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIInChI=1S/C23H26N6O2/c1-23(2,3)31-22(30)25-14-7-13-24-17-9-6-8-16-11-12-18(26-20(16)17)21-28-27-19-10-4-5-15-29(19)21/h4-6,8-12,15,24H,7,13-14H2,1-3H3,(H,25,30)
InChIKeyVITNSTILUOCOPL-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate

tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate (PubChem CID 58303676) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate
PubChem CID58303676
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIInChI=1S/C23H26N6O2/c1-23(2,3)31-22(30)25-14-7-13-24-17-9-6-8-16-11-12-18(26-20(16)17)21-28-27-19-10-4-5-15-29(19)21/h4-6,8-12,15,24H,7,13-14H2,1-3H3,(H,25,30)
InChIKeyVITNSTILUOCOPL-UHFFFAOYSA-N
XLogP4.27
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate (CID 58303676) is tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12.
What is the InChIKey of tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate?
The InChIKey is VITNSTILUOCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-23(2,3)31-22(30)25-14-7-13-24-17-9-6-8-16-11-12-18(26-20(16)17)21-28-27-19-10-4-5-15-29(19)21/h4-6,8-12,15,24H,7,13-14H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]propyl]carbamate is sourced from PubChem (CID 58303676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).