(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid

C27H28F3N3O3 — CID 145147651

IUPAC(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H28F3N3O3/c1-36-20-7-9-25-22(15-20)21(24(30)16-31-25)5-3-11-33-13-12-32(17-26(33)27(34)35)10-2-4-18-14-19(28)6-8-23(18)29/h2,4,6-9,14-16,26H,3,5,10-13,17H2,1H3,(H,34,35)/b4-2+/t26-/m1/s1
InChIKeyXSSZBMPRNHMAKY-VJZHMDQISA-N
MW499.53 g/mol
LogP4.38
Rot. Bonds9

About (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid

(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid (PubChem CID 145147651) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid
PubChem CID145147651
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H28F3N3O3/c1-36-20-7-9-25-22(15-20)21(24(30)16-31-25)5-3-11-33-13-12-32(17-26(33)27(34)35)10-2-4-18-14-19(28)6-8-23(18)29/h2,4,6-9,14-16,26H,3,5,10-13,17H2,1H3,(H,34,35)/b4-2+/t26-/m1/s1
InChIKeyXSSZBMPRNHMAKY-VJZHMDQISA-N
XLogP4.38
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Hydroquinidine
CID 91503
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
CID 3036746
Epiquinidine
CID 94175
Quinine acetate
CID 266124
US9180183, Quinidine
CID 5320867
6-Methoxy-3-pyridin-4-yl-quinoline
CID 10354094
Rpr260243
CID 11466357
Dihydroquinidine
CID 6432105

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid (CID 145147651) is (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid is COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid?
The InChIKey is XSSZBMPRNHMAKY-VJZHMDQISA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-36-20-7-9-25-22(15-20)21(24(30)16-31-25)5-3-11-33-13-12-32(17-26(33)27(34)35)10-2-4-18-14-19(28)6-8-23(18)29/h2,4,6-9,14-16,26H,3,5,10-13,17H2,1H3,(H,34,35)/b4-2+/t26-/m1/s1.
What are the key properties of (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid?
(2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 145147651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).