(2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol

C32H30ClN3O4 — CID 88726829

IUPAC(2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol
SMILESOC(Cc1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)nccc32)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C32H30ClN3O4/c33-29-27-25(16-17-34-29)36(21-35-27)30-32(39,20-24-14-8-3-9-15-24)31(38,19-23-12-6-2-7-13-23)28(40-30)26(37)18-22-10-4-1-5-11-22/h1-17,21,26,28,30,37-39H,18-20H2/t26?,28-,30-,31-,32-/m1/s1
InChIKeyDKCWLOYDJXMOBV-ZKXQBOLDSA-N
MW556.06 g/mol
LogP4.53
Rot. Bonds8

About (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol (PubChem CID 88726829) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol
PubChem CID88726829
Molecular FormulaC32H30ClN3O4
Molecular Weight556.06 g/mol
Exact Mass555.19
IUPAC Name(2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol
SMILESOC(Cc1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)nccc32)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C32H30ClN3O4/c33-29-27-25(16-17-34-29)36(21-35-27)30-32(39,20-24-14-8-3-9-15-24)31(38,19-23-12-6-2-7-13-23)28(40-30)26(37)18-22-10-4-1-5-11-22/h1-17,21,26,28,30,37-39H,18-20H2/t26?,28-,30-,31-,32-/m1/s1
InChIKeyDKCWLOYDJXMOBV-ZKXQBOLDSA-N
XLogP4.53
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol (CID 88726829) is (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol is OC(Cc1ccccc1)[C@H]1O[C@@H](n2cnc3c(Cl)nccc32)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1.
What is the InChIKey of (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol?
The InChIKey is DKCWLOYDJXMOBV-ZKXQBOLDSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c33-29-27-25(16-17-34-29)36(21-35-27)30-32(39,20-24-14-8-3-9-15-24)31(38,19-23-12-6-2-7-13-23)28(40-30)26(37)18-22-10-4-1-5-11-22/h1-17,21,26,28,30,37-39H,18-20H2/t26?,28-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol has a molecular weight of 556.06 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3,4-dibenzyl-2-(4-chloroimidazo[4,5-c]pyridin-1-yl)-5-(1-hydroxy-2-phenylethyl)oxolane-3,4-diol is sourced from PubChem (CID 88726829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).