(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H24N2O6 — CID 134137026

IUPAC(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2ccc3ccnc(N)c3c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N2O6/c1-11-8-13(14-3-2-12-6-7-24-21(23)15(12)9-14)4-5-16(11)29-22-20(28)19(27)18(26)17(10-25)30-22/h2-9,17-20,22,25-28H,10H2,1H3,(H2,23,24)/t17-,18-,19+,20+,22+/m1/s1
InChIKeyRLXZKGQVICOTPJ-KOVVAJLHSA-N
MW412.44 g/mol
LogP0.97
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134137026) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134137026
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2ccc3ccnc(N)c3c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N2O6/c1-11-8-13(14-3-2-12-6-7-24-21(23)15(12)9-14)4-5-16(11)29-22-20(28)19(27)18(26)17(10-25)30-22/h2-9,17-20,22,25-28H,10H2,1H3,(H2,23,24)/t17-,18-,19+,20+,22+/m1/s1
InChIKeyRLXZKGQVICOTPJ-KOVVAJLHSA-N
XLogP0.97
TPSA138.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134137026) is (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2ccc3ccnc(N)c3c2)ccc1O[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-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RLXZKGQVICOTPJ-KOVVAJLHSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-11-8-13(14-3-2-12-6-7-24-21(23)15(12)9-14)4-5-16(11)29-22-20(28)19(27)18(26)17(10-25)30-22/h2-9,17-20,22,25-28H,10H2,1H3,(H2,23,24)/t17-,18-,19+,20+,22+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 412.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134137026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).