tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate

C18H23N3O2 — CID 67401202

IUPACtert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)15-6-7-16-14(13-15)5-4-8-19-16/h4-8,13H,9-12H2,1-3H3
InChIKeyCMAMOXPXJDEHAH-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate

tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate (PubChem CID 67401202) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate
PubChem CID67401202
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)15-6-7-16-14(13-15)5-4-8-19-16/h4-8,13H,9-12H2,1-3H3
InChIKeyCMAMOXPXJDEHAH-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-6-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate (CID 67401202) is tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3ncccc3c2)CC1.
What is the InChIKey of tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate?
The InChIKey is CMAMOXPXJDEHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)15-6-7-16-14(13-15)5-4-8-19-16/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-quinolin-6-ylpiperazine-1-carboxylate?
tert-butyl 4-quinolin-6-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-6-ylpiperazine-1-carboxylate is sourced from PubChem (CID 67401202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).