tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate

C33H34FN5O2 — CID 69255930

IUPACtert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)c2nn(-c3ccc(F)cc3)c3c2cc(-c2ccccc2)c2cnccc23)CC1
InChIInChI=1S/C33H34FN5O2/c1-33(2,3)41-32(40)38-17-14-22(15-18-38)29(35)30-27-19-26(21-7-5-4-6-8-21)28-20-36-16-13-25(28)31(27)39(37-30)24-11-9-23(34)10-12-24/h4-13,16,19-20,22,29H,14-15,17-18,35H2,1-3H3
InChIKeyQJZVWPYSRHTXFR-UHFFFAOYSA-N
MW551.67 g/mol
LogP7.03
Rot. Bonds4

About tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 69255930) has the molecular formula C33H34FN5O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID69255930
Molecular FormulaC33H34FN5O2
Molecular Weight551.67 g/mol
Exact Mass551.27
IUPAC Nametert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)c2nn(-c3ccc(F)cc3)c3c2cc(-c2ccccc2)c2cnccc23)CC1
InChIInChI=1S/C33H34FN5O2/c1-33(2,3)41-32(40)38-17-14-22(15-18-38)29(35)30-27-19-26(21-7-5-4-6-8-21)28-20-36-16-13-25(28)31(27)39(37-30)24-11-9-23(34)10-12-24/h4-13,16,19-20,22,29H,14-15,17-18,35H2,1-3H3
InChIKeyQJZVWPYSRHTXFR-UHFFFAOYSA-N
XLogP7.03
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate (CID 69255930) is tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N)c2nn(-c3ccc(F)cc3)c3c2cc(-c2ccccc2)c2cnccc23)CC1.
What is the InChIKey of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QJZVWPYSRHTXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O2/c1-33(2,3)41-32(40)38-17-14-22(15-18-38)29(35)30-27-19-26(21-7-5-4-6-8-21)28-20-36-16-13-25(28)31(27)39(37-30)24-11-9-23(34)10-12-24/h4-13,16,19-20,22,29H,14-15,17-18,35H2,1-3H3.
What are the key properties of tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69255930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).