1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid

C18H23N3O2 — CID 18414109

IUPAC1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid
SMILESCC(C)(C)N1CCN(c2cccc3ncccc23)CC1C(=O)O
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21-11-10-20(12-16(21)17(22)23)15-8-4-7-14-13(15)6-5-9-19-14/h4-9,16H,10-12H2,1-3H3,(H,22,23)
InChIKeyZRJRNWPFWKBKLC-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.61
Rot. Bonds2

About 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid

1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid (PubChem CID 18414109) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid
PubChem CID18414109
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid
SMILESCC(C)(C)N1CCN(c2cccc3ncccc23)CC1C(=O)O
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21-11-10-20(12-16(21)17(22)23)15-8-4-7-14-13(15)6-5-9-19-14/h4-9,16H,10-12H2,1-3H3,(H,22,23)
InChIKeyZRJRNWPFWKBKLC-UHFFFAOYSA-N
XLogP2.61
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid (CID 18414109) is 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid is CC(C)(C)N1CCN(c2cccc3ncccc23)CC1C(=O)O.
What is the InChIKey of 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid?
The InChIKey is ZRJRNWPFWKBKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)21-11-10-20(12-16(21)17(22)23)15-8-4-7-14-13(15)6-5-9-19-14/h4-9,16H,10-12H2,1-3H3,(H,22,23).
What are the key properties of 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid?
1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-quinolin-5-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 18414109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).