2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol

C27H34N2O7 — CID 23543183

IUPAC2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
SMILESCOC1CCc2cc(CCc3[nH]nc4cc(C)cc(OC5OC(CO)C(O)C(O)C5O)c34)ccc2C1
InChIInChI=1S/C27H34N2O7/c1-14-9-20-23(21(10-14)35-27-26(33)25(32)24(31)22(13-30)36-27)19(28-29-20)8-4-15-3-5-17-12-18(34-2)7-6-16(17)11-15/h3,5,9-11,18,22,24-27,30-33H,4,6-8,12-13H2,1-2H3,(H,28,29)
InChIKeyDKAVKSVFOKUFTF-UHFFFAOYSA-N
MW498.58 g/mol
LogP1.34
Rot. Bonds7

About 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 23543183) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
PubChem CID23543183
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
SMILESCOC1CCc2cc(CCc3[nH]nc4cc(C)cc(OC5OC(CO)C(O)C(O)C5O)c34)ccc2C1
InChIInChI=1S/C27H34N2O7/c1-14-9-20-23(21(10-14)35-27-26(33)25(32)24(31)22(13-30)36-27)19(28-29-20)8-4-15-3-5-17-12-18(34-2)7-6-16(17)11-15/h3,5,9-11,18,22,24-27,30-33H,4,6-8,12-13H2,1-2H3,(H,28,29)
InChIKeyDKAVKSVFOKUFTF-UHFFFAOYSA-N
XLogP1.34
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol (CID 23543183) is 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol is COC1CCc2cc(CCc3[nH]nc4cc(C)cc(OC5OC(CO)C(O)C(O)C5O)c34)ccc2C1.
What is the InChIKey of 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is DKAVKSVFOKUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-14-9-20-23(21(10-14)35-27-26(33)25(32)24(31)22(13-30)36-27)19(28-29-20)8-4-15-3-5-17-12-18(34-2)7-6-16(17)11-15/h3,5,9-11,18,22,24-27,30-33H,4,6-8,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 498.58 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[3-[2-(6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 23543183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).