(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25NO6 — CID 130409062

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cccc3cnccc23)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO6/c1-12-9-13(16-4-2-3-14-10-24-8-7-17(14)16)5-6-15(12)19(26)23-22(29)21(28)20(27)18(11-25)30-23/h2-10,18-23,25-29H,11H2,1H3/t18-,19-,20-,21+,22+,23-/m1/s1
InChIKeyUXVMTOZAOWRMRY-LAAXVVMPSA-N
MW411.45 g/mol
LogP1.09
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130409062) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID130409062
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2cccc3cnccc23)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO6/c1-12-9-13(16-4-2-3-14-10-24-8-7-17(14)16)5-6-15(12)19(26)23-22(29)21(28)20(27)18(11-25)30-23/h2-10,18-23,25-29H,11H2,1H3/t18-,19-,20-,21+,22+,23-/m1/s1
InChIKeyUXVMTOZAOWRMRY-LAAXVVMPSA-N
XLogP1.09
TPSA123.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130409062) is (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2cccc3cnccc23)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UXVMTOZAOWRMRY-LAAXVVMPSA-N. The full InChI is InChI=1S/C23H25NO6/c1-12-9-13(16-4-2-3-14-10-24-8-7-17(14)16)5-6-15(12)19(26)23-22(29)21(28)20(27)18(11-25)30-23/h2-10,18-23,25-29H,11H2,1H3/t18-,19-,20-,21+,22+,23-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 411.45 g/mol, XLogP of 1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(R)-hydroxy-(4-isoquinolin-5-yl-2-methylphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 130409062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).