(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid

C26H30FN3O3 — CID 145147772

IUPAC(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H30FN3O3/c1-33-20-9-10-24-22(16-20)21(23(27)17-28-24)8-5-12-30-15-14-29(18-25(30)26(31)32)13-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,16-17,25H,5,8,11-15,18H2,1H3,(H,31,32)/t25-/m1/s1
InChIKeyVNAUIRAHNMVVSZ-RUZDIDTESA-N
MW451.54 g/mol
LogP3.63
Rot. Bonds9

About (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid

(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid (PubChem CID 145147772) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid
PubChem CID145147772
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H30FN3O3/c1-33-20-9-10-24-22(16-20)21(23(27)17-28-24)8-5-12-30-15-14-29(18-25(30)26(31)32)13-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,16-17,25H,5,8,11-15,18H2,1H3,(H,31,32)/t25-/m1/s1
InChIKeyVNAUIRAHNMVVSZ-RUZDIDTESA-N
XLogP3.63
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid with MolForge

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Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Quinine Hydrochloride
CID 91558
Hydroquinidine
CID 91503
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Hydroquinidine hydrochloride
CID 16211709
(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
CID 3036746
Epiquinidine
CID 94175
Hydroquinine hydrobromide hydrate
CID 6420031
Quinidine hydrochloride monohydrate
CID 16219921
Quinine acetate
CID 266124

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid (CID 145147772) is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid is COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid?
The InChIKey is VNAUIRAHNMVVSZ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-33-20-9-10-24-22(16-20)21(23(27)17-28-24)8-5-12-30-15-14-29(18-25(30)26(31)32)13-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,16-17,25H,5,8,11-15,18H2,1H3,(H,31,32)/t25-/m1/s1.
What are the key properties of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid?
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid has a molecular weight of 451.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-phenylethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 145147772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).