(2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C25H30N2O5 — CID 164607191

IUPAC(2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(-c2ccco2)ccc1NCc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKeyKMBXDPSROWUABB-PEISPCAHSA-N
MW438.52 g/mol
LogP2.13
Rot. Bonds7

About (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 164607191) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID164607191
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(-c2ccco2)ccc1NCc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKeyKMBXDPSROWUABB-PEISPCAHSA-N
XLogP2.13
TPSA109.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 164607191) is (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is Cc1cc(-c2ccco2)ccc1NCc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is KMBXDPSROWUABB-PEISPCAHSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 438.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[[4-[[4-(furan-2-yl)-2-methylanilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 164607191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).