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

C15H19N3O3 — CID 52948494

IUPAC(2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ccnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12
InChIInChI=1S/C15H19N3O3/c16-11-4-5-17-14-9(2-1-3-10(11)14)6-18-7-13(20)15(21)12(18)8-19/h1-5,12-13,15,19-21H,6-8H2,(H2,16,17)/t12-,13+,15-/m1/s1
InChIKeyNBAUGVPASFQHIQ-VNHYZAJKSA-N
MW289.33 g/mol
LogP-0.28
Rot. Bonds3

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

(2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52948494) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52948494
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ccnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12
InChIInChI=1S/C15H19N3O3/c16-11-4-5-17-14-9(2-1-3-10(11)14)6-18-7-13(20)15(21)12(18)8-19/h1-5,12-13,15,19-21H,6-8H2,(H2,16,17)/t12-,13+,15-/m1/s1
InChIKeyNBAUGVPASFQHIQ-VNHYZAJKSA-N
XLogP-0.28
TPSA102.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52948494) is (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ccnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12.
What is the InChIKey of (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is NBAUGVPASFQHIQ-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-11-4-5-17-14-9(2-1-3-10(11)14)6-18-7-13(20)15(21)12(18)8-19/h1-5,12-13,15,19-21H,6-8H2,(H2,16,17)/t12-,13+,15-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 289.33 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(4-aminoquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52948494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).