tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate

C19H25ClN6O2 — CID 123356298

IUPACtert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(/C(N)=N\N)cc3cccc(Cl)c23)C1
InChIInChI=1S/C19H25ClN6O2/c1-19(2,3)28-18(27)26-8-7-12(10-26)23-17-15-11(5-4-6-13(15)20)9-14(24-17)16(21)25-22/h4-6,9,12H,7-8,10,22H2,1-3H3,(H2,21,25)(H,23,24)/t12-/m0/s1
InChIKeyJMAKKEVUDBNCAB-LBPRGKRZSA-N
MW404.90 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 123356298) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
PubChem CID123356298
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Nametert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(/C(N)=N\N)cc3cccc(Cl)c23)C1
InChIInChI=1S/C19H25ClN6O2/c1-19(2,3)28-18(27)26-8-7-12(10-26)23-17-15-11(5-4-6-13(15)20)9-14(24-17)16(21)25-22/h4-6,9,12H,7-8,10,22H2,1-3H3,(H2,21,25)(H,23,24)/t12-/m0/s1
InChIKeyJMAKKEVUDBNCAB-LBPRGKRZSA-N
XLogP2.89
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.89
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 3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 123761602
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CID 131736468
tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
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tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[3-[(E)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 123271214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate (CID 123356298) is tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc(/C(N)=N\N)cc3cccc(Cl)c23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JMAKKEVUDBNCAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-19(2,3)28-18(27)26-8-7-12(10-26)23-17-15-11(5-4-6-13(15)20)9-14(24-17)16(21)25-22/h4-6,9,12H,7-8,10,22H2,1-3H3,(H2,21,25)(H,23,24)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[3-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 2.89, 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-[(E)-C-aminocarbonohydrazonoyl]-8-chloroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123356298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).