tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate

C20H23N5O4 — CID 136597035

IUPACtert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIInChI=1S/C20H23N5O4/c1-20(2,3)29-19(27)25-9-8-13(11-25)28-17-14-7-5-4-6-12(14)10-15(21-17)16-22-18(26)24-23-16/h4-7,10,13H,8-9,11H2,1-3H3,(H2,22,23,24,26)/t13-/m1/s1
InChIKeyKRLOVISLJHZOGJ-CYBMUJFWSA-N
MW397.44 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate (PubChem CID 136597035) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
PubChem CID136597035
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nametert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIInChI=1S/C20H23N5O4/c1-20(2,3)29-19(27)25-9-8-13(11-25)28-17-14-7-5-4-6-12(14)10-15(21-17)16-22-18(26)24-23-16/h4-7,10,13H,8-9,11H2,1-3H3,(H2,22,23,24,26)/t13-/m1/s1
InChIKeyKRLOVISLJHZOGJ-CYBMUJFWSA-N
XLogP2.70
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 136597021
tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 136596958
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 136596918
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596970
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 156563237
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate (CID 136597035) is tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is KRLOVISLJHZOGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(2,3)29-19(27)25-9-8-13(11-25)28-17-14-7-5-4-6-12(14)10-15(21-17)16-22-18(26)24-23-16/h4-7,10,13H,8-9,11H2,1-3H3,(H2,22,23,24,26)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 136597035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).