tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate

C19H25N3O2 — CID 175301075

IUPACtert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1cncc2ccccc12)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-10-9-15(13-22)21(4)17-12-20-11-14-7-5-6-8-16(14)17/h5-8,11-12,15H,9-10,13H2,1-4H3
InChIKeySVSNAYAJPRWNNF-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate (PubChem CID 175301075) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
PubChem CID175301075
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1cncc2ccccc12)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-10-9-15(13-22)21(4)17-12-20-11-14-7-5-6-8-16(14)17/h5-8,11-12,15H,9-10,13H2,1-4H3
InChIKeySVSNAYAJPRWNNF-UHFFFAOYSA-N
XLogP3.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
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 (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate (CID 175301075) is tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate is CN(c1cncc2ccccc12)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SVSNAYAJPRWNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-10-9-15(13-22)21(4)17-12-20-11-14-7-5-6-8-16(14)17/h5-8,11-12,15H,9-10,13H2,1-4H3.
What are the key properties of tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175301075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).