(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol

C22H24N2O3 — CID 155997541

IUPAC(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1ccc2ncccc2c1
InChIInChI=1S/C22H24N2O3/c25-14-20-22(27)21(26)19(12-15-5-2-1-3-6-15)24(20)13-16-8-9-18-17(11-16)7-4-10-23-18/h1-11,19-22,25-27H,12-14H2/t19-,20+,21-,22+/m0/s1
InChIKeyPQXLCPCXWUYIRS-LNRXMEIDSA-N
MW364.45 g/mol
LogP1.74
Rot. Bonds5

About (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol (PubChem CID 155997541) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol
PubChem CID155997541
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1ccc2ncccc2c1
InChIInChI=1S/C22H24N2O3/c25-14-20-22(27)21(26)19(12-15-5-2-1-3-6-15)24(20)13-16-8-9-18-17(11-16)7-4-10-23-18/h1-11,19-22,25-27H,12-14H2/t19-,20+,21-,22+/m0/s1
InChIKeyPQXLCPCXWUYIRS-LNRXMEIDSA-N
XLogP1.74
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol with MolForge

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Related Compounds

1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
ethane;ethylbenzene;6-ethylquinoline
CID 143817758
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
6-[[4-(2-chloroethoxy)piperidin-1-yl]methyl]quinoline
CID 82684729
6-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]quinoline
CID 134506624
6-(1,3-dioxolan-2-ylmethyl)quinoline
CID 165178213
3-[1-(quinolin-6-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 62469231
6-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025620
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(2-methoxy-3-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 155997789
6-(2-chloroethyl)quinoline
CID 53404433
2-[1-(quinolin-6-ylmethyl)piperidin-2-yl]acetic acid
CID 61010277

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol (CID 155997541) is (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1ccc2ncccc2c1.
What is the InChIKey of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol?
The InChIKey is PQXLCPCXWUYIRS-LNRXMEIDSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-14-20-22(27)21(26)19(12-15-5-2-1-3-6-15)24(20)13-16-8-9-18-17(11-16)7-4-10-23-18/h1-11,19-22,25-27H,12-14H2/t19-,20+,21-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol has a molecular weight of 364.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 155997541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).