tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate

C21H26N6O3 — CID 136596958

IUPACtert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-10-9-14(12-27)26(4)18-15-8-6-5-7-13(15)11-16(22-18)17-23-19(28)25-24-17/h5-8,11,14H,9-10,12H2,1-4H3,(H2,23,24,25,28)
InChIKeyLVQYEDFFGVKQCX-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.76
Rot. Bonds3

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

tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 136596958) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
PubChem CID136596958
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nametert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(c1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-10-9-14(12-27)26(4)18-15-8-6-5-7-13(15)11-16(22-18)17-23-19(28)25-24-17/h5-8,11,14H,9-10,12H2,1-4H3,(H2,23,24,25,28)
InChIKeyLVQYEDFFGVKQCX-UHFFFAOYSA-N
XLogP2.76
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
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 (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
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-[1H-imidazo[4,5-b]pyridin-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647129
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate is CN(c1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LVQYEDFFGVKQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-10-9-14(12-27)26(4)18-15-8-6-5-7-13(15)11-16(22-18)17-23-19(28)25-24-17/h5-8,11,14H,9-10,12H2,1-4H3,(H2,23,24,25,28).
What are the key properties of tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 136596958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).