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

C21H25N5O4 — CID 136596918

IUPACtert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C21H25N5O4/c1-21(2,3)30-20(28)26-10-6-8-14(26)12-29-18-15-9-5-4-7-13(15)11-16(22-18)17-23-19(27)25-24-17/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H2,23,24,25,27)/t14-/m0/s1
InChIKeyBEKCXZRWSUEWTP-AWEZNQCLSA-N
MW411.46 g/mol
LogP3.09
Rot. Bonds4

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

tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 136596918) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID136596918
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nametert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIInChI=1S/C21H25N5O4/c1-21(2,3)30-20(28)26-10-6-8-14(26)12-29-18-15-9-5-4-7-13(15)11-16(22-18)17-23-19(27)25-24-17/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H2,23,24,25,27)/t14-/m0/s1
InChIKeyBEKCXZRWSUEWTP-AWEZNQCLSA-N
XLogP3.09
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]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 2-(1,2-benzothiazol-3-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631435
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
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 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 97172907
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12.
What is the InChIKey of tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BEKCXZRWSUEWTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,3)30-20(28)26-10-6-8-14(26)12-29-18-15-9-5-4-7-13(15)11-16(22-18)17-23-19(27)25-24-17/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H2,23,24,25,27)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 136596918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).