8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C22H36N2O3 — CID 3721769

IUPAC8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN1CCC(N(C)CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)CC1
InChIInChI=1S/C22H36N2O3/c1-21-7-4-8-22(14-26-22)19(21)11-16-17(20(25)27-18(16)12-21)13-24(3)15-5-9-23(2)10-6-15/h15-19H,4-14H2,1-3H3
InChIKeyRJRSJNIBMBAAJD-UHFFFAOYSA-N
MW376.54 g/mol
LogP2.54
Rot. Bonds3

About 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3721769) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3721769
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN1CCC(N(C)CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)CC1
InChIInChI=1S/C22H36N2O3/c1-21-7-4-8-22(14-26-22)19(21)11-16-17(20(25)27-18(16)12-21)13-24(3)15-5-9-23(2)10-6-15/h15-19H,4-14H2,1-3H3
InChIKeyRJRSJNIBMBAAJD-UHFFFAOYSA-N
XLogP2.54
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3721769) is 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CN1CCC(N(C)CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)CC1.
What is the InChIKey of 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is RJRSJNIBMBAAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-21-7-4-8-22(14-26-22)19(21)11-16-17(20(25)27-18(16)12-21)13-24(3)15-5-9-23(2)10-6-15/h15-19H,4-14H2,1-3H3.
What are the key properties of 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 376.54 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3721769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).