tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate

C23H32F3N5O5 — CID 155373102

IUPACtert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(=N\C(=O)C(F)(F)F)N2CCc3cc(OCCON)ccc3C2)CC1
InChIInChI=1S/C23H32F3N5O5/c1-22(2,3)36-21(33)30-10-8-29(9-11-30)20(28-19(32)23(24,25)26)31-7-6-16-14-18(34-12-13-35-27)5-4-17(16)15-31/h4-5,14H,6-13,15,27H2,1-3H3/b28-20+
InChIKeyJBKUJMFBOWAAJY-VFCFBJKWSA-N
MW515.53 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate

tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate (PubChem CID 155373102) has the molecular formula C23H32F3N5O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate
PubChem CID155373102
Molecular FormulaC23H32F3N5O5
Molecular Weight515.53 g/mol
Exact Mass515.24
IUPAC Nametert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(=N\C(=O)C(F)(F)F)N2CCc3cc(OCCON)ccc3C2)CC1
InChIInChI=1S/C23H32F3N5O5/c1-22(2,3)36-21(33)30-10-8-29(9-11-30)20(28-19(32)23(24,25)26)31-7-6-16-14-18(34-12-13-35-27)5-4-17(16)15-31/h4-5,14H,6-13,15,27H2,1-3H3/b28-20+
InChIKeyJBKUJMFBOWAAJY-VFCFBJKWSA-N
XLogP2.31
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441798
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
tert-butyl 6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158892244
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142876456
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate (CID 155373102) is tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(=N\C(=O)C(F)(F)F)N2CCc3cc(OCCON)ccc3C2)CC1.
What is the InChIKey of tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate?
The InChIKey is JBKUJMFBOWAAJY-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H32F3N5O5/c1-22(2,3)36-21(33)30-10-8-29(9-11-30)20(28-19(32)23(24,25)26)31-7-6-16-14-18(34-12-13-35-27)5-4-17(16)15-31/h4-5,14H,6-13,15,27H2,1-3H3/b28-20+.
What are the key properties of tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[C-[6-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 155373102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).