(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol

C25H31NO6S — CID 66562424

IUPAC(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol
SMILESCS(=O)(=O)[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H31NO6S/c1-33(30,31)25-23(29)21(27)22(28)24(32-25)17-8-9-19(15-6-7-15)18(13-17)11-14-4-5-16-3-2-10-26-20(16)12-14/h4-5,8-9,12-13,15,21-29H,2-3,6-7,10-11H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyOHAKZWILHJMJOG-WJGLBBAVSA-N
MW473.59 g/mol
LogP2.04
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol (PubChem CID 66562424) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol
PubChem CID66562424
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol
SMILESCS(=O)(=O)[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H31NO6S/c1-33(30,31)25-23(29)21(27)22(28)24(32-25)17-8-9-19(15-6-7-15)18(13-17)11-14-4-5-16-3-2-10-26-20(16)12-14/h4-5,8-9,12-13,15,21-29H,2-3,6-7,10-11H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyOHAKZWILHJMJOG-WJGLBBAVSA-N
XLogP2.04
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol (CID 66562424) is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol is CS(=O)(=O)[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCC4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol?
The InChIKey is OHAKZWILHJMJOG-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-33(30,31)25-23(29)21(27)22(28)24(32-25)17-8-9-19(15-6-7-15)18(13-17)11-14-4-5-16-3-2-10-26-20(16)12-14/h4-5,8-9,12-13,15,21-29H,2-3,6-7,10-11H2,1H3/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol has a molecular weight of 473.59 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol is sourced from PubChem (CID 66562424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).