(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride

C19H24Cl2N2O5 — CID 68664947

IUPAC(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride
SMILESC=Cc1cc2c(O[C@H]3CN[C@H](C(=O)O)C3)cc(OCC)nc2cc1OC.Cl.Cl
InChIInChI=1S/C19H22N2O5.2ClH/c1-4-11-6-13-14(8-16(11)24-3)21-18(25-5-2)9-17(13)26-12-7-15(19(22)23)20-10-12;;/h4,6,8-9,12,15,20H,1,5,7,10H2,2-3H3,(H,22,23);2*1H/t12-,15+;;/m1../s1
InChIKeyGFRVKMYAPXUJGU-KJWOGLQMSA-N
MW431.32 g/mol
LogP3.32
Rot. Bonds7

About (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride

(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 68664947) has the molecular formula C19H24Cl2N2O5 and a molecular weight of 431.32 g/mol. Its IUPAC name is (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride
PubChem CID68664947
Molecular FormulaC19H24Cl2N2O5
Molecular Weight431.32 g/mol
Exact Mass430.11
IUPAC Name(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride
SMILESC=Cc1cc2c(O[C@H]3CN[C@H](C(=O)O)C3)cc(OCC)nc2cc1OC.Cl.Cl
InChIInChI=1S/C19H22N2O5.2ClH/c1-4-11-6-13-14(8-16(11)24-3)21-18(25-5-2)9-17(13)26-12-7-15(19(22)23)20-10-12;;/h4,6,8-9,12,15,20H,1,5,7,10H2,2-3H3,(H,22,23);2*1H/t12-,15+;;/m1../s1
InChIKeyGFRVKMYAPXUJGU-KJWOGLQMSA-N
XLogP3.32
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride (CID 68664947) is (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride is C=Cc1cc2c(O[C@H]3CN[C@H](C(=O)O)C3)cc(OCC)nc2cc1OC.Cl.Cl.
What is the InChIKey of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride?
The InChIKey is GFRVKMYAPXUJGU-KJWOGLQMSA-N. The full InChI is InChI=1S/C19H22N2O5.2ClH/c1-4-11-6-13-14(8-16(11)24-3)21-18(25-5-2)9-17(13)26-12-7-15(19(22)23)20-10-12;;/h4,6,8-9,12,15,20H,1,5,7,10H2,2-3H3,(H,22,23);2*1H/t12-,15+;;/m1../s1.
What are the key properties of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride?
(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride has a molecular weight of 431.32 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 68664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).