tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate

C19H25FN6O2 — CID 90387422

IUPACtert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(/C(N)=N/N)cc3ccc(F)cc23)C1
InChIInChI=1S/C19H25FN6O2/c1-19(2,3)28-18(27)26-7-6-13(10-26)23-17-14-9-12(20)5-4-11(14)8-15(24-17)16(21)25-22/h4-5,8-9,13H,6-7,10,22H2,1-3H3,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKeyXDLPLMJVBWBXFJ-ZDUSSCGKSA-N
MW388.45 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 90387422) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
PubChem CID90387422
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Nametert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(/C(N)=N/N)cc3ccc(F)cc23)C1
InChIInChI=1S/C19H25FN6O2/c1-19(2,3)28-18(27)26-7-6-13(10-26)23-17-14-9-12(20)5-4-11(14)8-15(24-17)16(21)25-22/h4-5,8-9,13H,6-7,10,22H2,1-3H3,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKeyXDLPLMJVBWBXFJ-ZDUSSCGKSA-N
XLogP2.37
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(3-carbamohydrazonoyl-7-chloroisoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
CID 131736468
tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 123271214
tert-butyl 3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 123761602
tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 123356298
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
CID 175301027
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl (3R)-3-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 96516282
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate (CID 90387422) is tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc(/C(N)=N/N)cc3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XDLPLMJVBWBXFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25FN6O2/c1-19(2,3)28-18(27)26-7-6-13(10-26)23-17-14-9-12(20)5-4-11(14)8-15(24-17)16(21)25-22/h4-5,8-9,13H,6-7,10,22H2,1-3H3,(H2,21,25)(H,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90387422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).