(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride

C23H23ClN2O3 — CID 66973235

IUPAC(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESC=Cc1ccc2nc(-c3ccccc3)cc(O[C@@H]3C[C@@H](C(=O)O)N(C)C3)c2c1.Cl
InChIInChI=1S/C23H22N2O3.ClH/c1-3-15-9-10-19-18(11-15)22(13-20(24-19)16-7-5-4-6-8-16)28-17-12-21(23(26)27)25(2)14-17;/h3-11,13,17,21H,1,12,14H2,2H3,(H,26,27);1H/t17-,21+;/m1./s1
InChIKeyZAMRHGHAXLBRDS-JKSHRDEXSA-N
MW410.90 g/mol
LogP4.50
Rot. Bonds5

About (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 66973235) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID66973235
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESC=Cc1ccc2nc(-c3ccccc3)cc(O[C@@H]3C[C@@H](C(=O)O)N(C)C3)c2c1.Cl
InChIInChI=1S/C23H22N2O3.ClH/c1-3-15-9-10-19-18(11-15)22(13-20(24-19)16-7-5-4-6-8-16)28-17-12-21(23(26)27)25(2)14-17;/h3-11,13,17,21H,1,12,14H2,2H3,(H,26,27);1H/t17-,21+;/m1./s1
InChIKeyZAMRHGHAXLBRDS-JKSHRDEXSA-N
XLogP4.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 69085209
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 87195467
(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 143643438
(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59044925
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(2S,4R)-1-[(2R)-2-[2-(2,2-dimethylpent-4-enoxy)-2-oxoethyl]non-8-enoyl]-4-(6-ethenyl-7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 149220259
(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 143643502
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 123817611
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 58194889

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride (CID 66973235) is (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride is C=Cc1ccc2nc(-c3ccccc3)cc(O[C@@H]3C[C@@H](C(=O)O)N(C)C3)c2c1.Cl.
What is the InChIKey of (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ZAMRHGHAXLBRDS-JKSHRDEXSA-N. The full InChI is InChI=1S/C23H22N2O3.ClH/c1-3-15-9-10-19-18(11-15)22(13-20(24-19)16-7-5-4-6-8-16)28-17-12-21(23(26)27)25(2)14-17;/h3-11,13,17,21H,1,12,14H2,2H3,(H,26,27);1H/t17-,21+;/m1./s1.
What are the key properties of (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 410.90 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(6-ethenyl-2-phenylquinolin-4-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 66973235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).