(2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol

C16H21N3O3 — CID 166625538

IUPAC(2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol
SMILESCOc1ccc2nc(C)cc(NC[C@H]3NC[C@H](O)[C@@H]3O)c2c1
InChIInChI=1S/C16H21N3O3/c1-9-5-13(17-7-14-16(21)15(20)8-18-14)11-6-10(22-2)3-4-12(11)19-9/h3-6,14-16,18,20-21H,7-8H2,1-2H3,(H,17,19)/t14-,15+,16-/m1/s1
InChIKeyIGILFCDUSTZVTG-OWCLPIDISA-N
MW303.36 g/mol
LogP0.66
Rot. Bonds4

About (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol (PubChem CID 166625538) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol
PubChem CID166625538
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol
SMILESCOc1ccc2nc(C)cc(NC[C@H]3NC[C@H](O)[C@@H]3O)c2c1
InChIInChI=1S/C16H21N3O3/c1-9-5-13(17-7-14-16(21)15(20)8-18-14)11-6-10(22-2)3-4-12(11)19-9/h3-6,14-16,18,20-21H,7-8H2,1-2H3,(H,17,19)/t14-,15+,16-/m1/s1
InChIKeyIGILFCDUSTZVTG-OWCLPIDISA-N
XLogP0.66
TPSA86.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol (CID 166625538) is (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol is COc1ccc2nc(C)cc(NC[C@H]3NC[C@H](O)[C@@H]3O)c2c1.
What is the InChIKey of (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol?
The InChIKey is IGILFCDUSTZVTG-OWCLPIDISA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9-5-13(17-7-14-16(21)15(20)8-18-14)11-6-10(22-2)3-4-12(11)19-9/h3-6,14-16,18,20-21H,7-8H2,1-2H3,(H,17,19)/t14-,15+,16-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol has a molecular weight of 303.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[[(6-methoxy-2-methylquinolin-4-yl)amino]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 166625538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).