4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C24H23N3O5S — CID 11784558

IUPAC4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc2c(c1-c1ccnc3ccccc13)CCC2
InChIInChI=1S/C24H23N3O5S/c25-10-15-19(13-8-9-26-16-6-2-1-4-12(13)16)14-5-3-7-17(14)27-23(15)33-24-22(31)21(30)20(29)18(11-28)32-24/h1-2,4,6,8-9,18,20-22,24,28-31H,3,5,7,11H2/t18-,20-,21+,22-,24+/m1/s1
InChIKeyPXOQMVGYTXXSHX-YVTYUBGGSA-N
MW465.53 g/mol
LogP1.55
Rot. Bonds4

About 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 11784558) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID11784558
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc2c(c1-c1ccnc3ccccc13)CCC2
InChIInChI=1S/C24H23N3O5S/c25-10-15-19(13-8-9-26-16-6-2-1-4-12(13)16)14-5-3-7-17(14)27-23(15)33-24-22(31)21(30)20(29)18(11-28)32-24/h1-2,4,6,8-9,18,20-22,24,28-31H,3,5,7,11H2/t18-,20-,21+,22-,24+/m1/s1
InChIKeyPXOQMVGYTXXSHX-YVTYUBGGSA-N
XLogP1.55
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 11784558) is 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc2c(c1-c1ccnc3ccccc13)CCC2.
What is the InChIKey of 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is PXOQMVGYTXXSHX-YVTYUBGGSA-N. The full InChI is InChI=1S/C24H23N3O5S/c25-10-15-19(13-8-9-26-16-6-2-1-4-12(13)16)14-5-3-7-17(14)27-23(15)33-24-22(31)21(30)20(29)18(11-28)32-24/h1-2,4,6,8-9,18,20-22,24,28-31H,3,5,7,11H2/t18-,20-,21+,22-,24+/m1/s1.
What are the key properties of 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-4-yl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 11784558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).