methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

C22H28N2O5 — CID 162902068

IUPACmethyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
SMILESCOC(=O)C12CC3CC(C(C)O)C1N(CCC21Nc2cc(OC)ccc2C1=O)C3
InChIInChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3
InChIKeyJHHVBOHRLGSLAJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.70
Rot. Bonds3

About methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate

methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate (PubChem CID 162902068) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
PubChem CID162902068
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
SMILESCOC(=O)C12CC3CC(C(C)O)C1N(CCC21Nc2cc(OC)ccc2C1=O)C3
InChIInChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3
InChIKeyJHHVBOHRLGSLAJ-UHFFFAOYSA-N
XLogP1.70
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The IUPAC name of methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate (CID 162902068) is methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate.
What is the SMILES notation for methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The canonical SMILES for methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate is COC(=O)C12CC3CC(C(C)O)C1N(CCC21Nc2cc(OC)ccc2C1=O)C3.
What is the InChIKey of methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
The InChIKey is JHHVBOHRLGSLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3.
What are the key properties of methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate?
methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9'-(1-hydroxyethyl)-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate is sourced from PubChem (CID 162902068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).