[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate

C22H28N2O6 — CID 72983822

IUPAC[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
SMILESCCC1(CO)NC2CC3(C(=O)N(OC)c4ccccc43)C3OCC2C1C3OC(C)=O
InChIInChI=1S/C22H28N2O6/c1-4-21(11-25)17-13-10-29-19(18(17)30-12(2)26)22(9-15(13)23-21)14-7-5-6-8-16(14)24(28-3)20(22)27/h5-8,13,15,17-19,23,25H,4,9-11H2,1-3H3
InChIKeyVQXULUHGFUBIAD-UHFFFAOYSA-N
MW416.47 g/mol
LogP0.91
Rot. Bonds4

About [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate

[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate (PubChem CID 72983822) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate.

Molecular Properties

Compound Name[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
PubChem CID72983822
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
SMILESCCC1(CO)NC2CC3(C(=O)N(OC)c4ccccc43)C3OCC2C1C3OC(C)=O
InChIInChI=1S/C22H28N2O6/c1-4-21(11-25)17-13-10-29-19(18(17)30-12(2)26)22(9-15(13)23-21)14-7-5-6-8-16(14)24(28-3)20(22)27/h5-8,13,15,17-19,23,25H,4,9-11H2,1-3H3
InChIKeyVQXULUHGFUBIAD-UHFFFAOYSA-N
XLogP0.91
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate?
The IUPAC name of [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate (CID 72983822) is [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate.
What is the SMILES notation for [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate?
The canonical SMILES for [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate is CCC1(CO)NC2CC3(C(=O)N(OC)c4ccccc43)C3OCC2C1C3OC(C)=O.
What is the InChIKey of [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate?
The InChIKey is VQXULUHGFUBIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-4-21(11-25)17-13-10-29-19(18(17)30-12(2)26)22(9-15(13)23-21)14-7-5-6-8-16(14)24(28-3)20(22)27/h5-8,13,15,17-19,23,25H,4,9-11H2,1-3H3.
What are the key properties of [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate?
[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate has a molecular weight of 416.47 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate is sourced from PubChem (CID 72983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).