(2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid

C16H19N3O2 — CID 175282713

IUPAC(2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1c1cccc2cccnc12
InChIInChI=1S/C16H19N3O2/c1-11-10-19(16(20)21)12(2)9-18(11)14-7-3-5-13-6-4-8-17-15(13)14/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyUEPTWNKWPZNZOS-NEPJUHHUSA-N
MW285.35 g/mol
LogP2.81
Rot. Bonds1

About (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid

(2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid (PubChem CID 175282713) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid
PubChem CID175282713
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1c1cccc2cccnc12
InChIInChI=1S/C16H19N3O2/c1-11-10-19(16(20)21)12(2)9-18(11)14-7-3-5-13-6-4-8-17-15(13)14/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyUEPTWNKWPZNZOS-NEPJUHHUSA-N
XLogP2.81
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid (CID 175282713) is (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1c1cccc2cccnc12.
What is the InChIKey of (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid?
The InChIKey is UEPTWNKWPZNZOS-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-10-19(16(20)21)12(2)9-18(11)14-7-3-5-13-6-4-8-17-15(13)14/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid?
(2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethyl-4-quinolin-8-ylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175282713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).