quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C23H24N2O5S — CID 37113779

IUPACquinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cccc3cccnc23)cc1C
InChIInChI=1S/C23H24N2O5S/c1-15-8-9-20(11-16(15)2)31(28,29)25-13-19(26)12-21(25)23(27)30-14-18-6-3-5-17-7-4-10-24-22(17)18/h3-11,19,21,26H,12-14H2,1-2H3/t19-,21+/m1/s1
InChIKeyLKCAHIQQTOODTI-CTNGQTDRSA-N
MW440.52 g/mol
LogP2.72
Rot. Bonds5

About quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 37113779) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namequinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID37113779
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namequinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cccc3cccnc23)cc1C
InChIInChI=1S/C23H24N2O5S/c1-15-8-9-20(11-16(15)2)31(28,29)25-13-19(26)12-21(25)23(27)30-14-18-6-3-5-17-7-4-10-24-22(17)18/h3-11,19,21,26H,12-14H2,1-2H3/t19-,21+/m1/s1
InChIKeyLKCAHIQQTOODTI-CTNGQTDRSA-N
XLogP2.72
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 37113779) is quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cccc3cccnc23)cc1C.
What is the InChIKey of quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is LKCAHIQQTOODTI-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15-8-9-20(11-16(15)2)31(28,29)25-13-19(26)12-21(25)23(27)30-14-18-6-3-5-17-7-4-10-24-22(17)18/h3-11,19,21,26H,12-14H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 37113779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).