2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol

C22H22N2O9 — CID 130469565

IUPAC2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol
SMILESCc1cc(Oc2ccc3ccncc3c2)c([N+](=O)[O-])cc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H22N2O9/c1-11-6-17(31-14-3-2-12-4-5-23-9-13(12)7-14)15(24(29)30)8-16(11)32-22-21(28)20(27)19(26)18(10-25)33-22/h2-9,18-22,25-28H,10H2,1H3
InChIKeyHYFAFWNEPWXODM-UHFFFAOYSA-N
MW458.42 g/mol
LogP1.42
Rot. Bonds6

About 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol (PubChem CID 130469565) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol
PubChem CID130469565
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol
SMILESCc1cc(Oc2ccc3ccncc3c2)c([N+](=O)[O-])cc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H22N2O9/c1-11-6-17(31-14-3-2-12-4-5-23-9-13(12)7-14)15(24(29)30)8-16(11)32-22-21(28)20(27)19(26)18(10-25)33-22/h2-9,18-22,25-28H,10H2,1H3
InChIKeyHYFAFWNEPWXODM-UHFFFAOYSA-N
XLogP1.42
TPSA164.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
CID 130455355
2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
CID 130455379
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 118297332
2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol (CID 130469565) is 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol is Cc1cc(Oc2ccc3ccncc3c2)c([N+](=O)[O-])cc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol?
The InChIKey is HYFAFWNEPWXODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-11-6-17(31-14-3-2-12-4-5-23-9-13(12)7-14)15(24(29)30)8-16(11)32-22-21(28)20(27)19(26)18(10-25)33-22/h2-9,18-22,25-28H,10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol has a molecular weight of 458.42 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 130469565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).