(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C16H19ClN2O3 — CID 52946027

IUPAC(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCc1cc(Cl)c2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1
InChIInChI=1S/C16H19ClN2O3/c1-9-5-12(17)11-4-2-3-10(15(11)18-9)6-19-7-14(21)16(22)13(19)8-20/h2-5,13-14,16,20-22H,6-8H2,1H3/t13-,14+,16-/m1/s1
InChIKeyHKNLIANSFMFVGZ-IJEWVQPXSA-N
MW322.79 g/mol
LogP1.09
Rot. Bonds3

About (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52946027) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52946027
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCc1cc(Cl)c2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1
InChIInChI=1S/C16H19ClN2O3/c1-9-5-12(17)11-4-2-3-10(15(11)18-9)6-19-7-14(21)16(22)13(19)8-20/h2-5,13-14,16,20-22H,6-8H2,1H3/t13-,14+,16-/m1/s1
InChIKeyHKNLIANSFMFVGZ-IJEWVQPXSA-N
XLogP1.09
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52946027) is (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is Cc1cc(Cl)c2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1.
What is the InChIKey of (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is HKNLIANSFMFVGZ-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-9-5-12(17)11-4-2-3-10(15(11)18-9)6-19-7-14(21)16(22)13(19)8-20/h2-5,13-14,16,20-22H,6-8H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 322.79 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(4-chloro-2-methylquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52946027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).