tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate

C26H28N4O2 — CID 67428458

IUPACtert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C26H28N4O2/c1-26(2,3)32-25(31)30-11-8-22(9-12-30)29-24-15-21(14-20-7-10-28-17-23(20)24)19-6-4-5-18(13-19)16-27/h4-7,10,13-15,17,22,29H,8-9,11-12H2,1-3H3
InChIKeyJUMLPVMPSMBUGB-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.58
Rot. Bonds3

About tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate (PubChem CID 67428458) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate
PubChem CID67428458
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Nametert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C26H28N4O2/c1-26(2,3)32-25(31)30-11-8-22(9-12-30)29-24-15-21(14-20-7-10-28-17-23(20)24)19-6-4-5-18(13-19)16-27/h4-7,10,13-15,17,22,29H,8-9,11-12H2,1-3H3
InChIKeyJUMLPVMPSMBUGB-UHFFFAOYSA-N
XLogP5.58
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate (CID 67428458) is tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate?
The InChIKey is JUMLPVMPSMBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-26(2,3)32-25(31)30-11-8-22(9-12-30)29-24-15-21(14-20-7-10-28-17-23(20)24)19-6-4-5-18(13-19)16-27/h4-7,10,13-15,17,22,29H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67428458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).