tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H20ClN5O2 — CID 58475455

IUPACtert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C19H20ClN5O2/c1-19(2,3)27-18(26)24-8-6-12(7-9-24)16-17-23-21-11-25(17)15-10-13(20)4-5-14(15)22-16/h4-6,10-11H,7-9H2,1-3H3
InChIKeyUXCXUKHIPJGEBT-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58475455) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58475455
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Nametert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C19H20ClN5O2/c1-19(2,3)27-18(26)24-8-6-12(7-9-24)16-17-23-21-11-25(17)15-10-13(20)4-5-14(15)22-16/h4-6,10-11H,7-9H2,1-3H3
InChIKeyUXCXUKHIPJGEBT-UHFFFAOYSA-N
XLogP3.96
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58475455) is tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc3ccc(Cl)cc3n3cnnc23)CC1.
What is the InChIKey of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UXCXUKHIPJGEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-19(2,3)27-18(26)24-8-6-12(7-9-24)16-17-23-21-11-25(17)15-10-13(20)4-5-14(15)22-16/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 385.86 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58475455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).