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

C27H30FN3O3 — CID 148970732

IUPAC(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/b9-5+/t26-/m1/s1
InChIKeyPTUWCOMLTLLKMO-AWQUAADZSA-N
MW463.55 g/mol
LogP4.10
Rot. Bonds9

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

(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid (PubChem CID 148970732) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid
PubChem CID148970732
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/b9-5+/t26-/m1/s1
InChIKeyPTUWCOMLTLLKMO-AWQUAADZSA-N
XLogP4.10
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid (CID 148970732) is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid is COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid?
The InChIKey is PTUWCOMLTLLKMO-AWQUAADZSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/b9-5+/t26-/m1/s1.
What are the key properties of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid?
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid has a molecular weight of 463.55 g/mol, XLogP of 4.10, 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-[(E)-3-phenylprop-2-enyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 148970732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).