tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate

C18H23N3O2 — CID 15540678

IUPACtert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)15-8-4-6-14-7-5-9-19-16(14)15/h4-9H,10-13H2,1-3H3
InChIKeyUYKBAQJGGFRIOK-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate

tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate (PubChem CID 15540678) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate
PubChem CID15540678
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)15-8-4-6-14-7-5-9-19-16(14)15/h4-9H,10-13H2,1-3H3
InChIKeyUYKBAQJGGFRIOK-UHFFFAOYSA-N
XLogP3.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate (CID 15540678) is tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3cccnc23)CC1.
What is the InChIKey of tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate?
The InChIKey is UYKBAQJGGFRIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)15-8-4-6-14-7-5-9-19-16(14)15/h4-9H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate?
tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-quinolin-8-ylpiperazine-1-carboxylate is sourced from PubChem (CID 15540678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).