9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

C19H27NO3 — CID 77082841

IUPAC9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCc1cc2c(cc1CN1CCC3(CCOCC3)CC1)OCCO2
InChIInChI=1S/C19H27NO3/c1-15-12-17-18(23-11-10-22-17)13-16(15)14-20-6-2-19(3-7-20)4-8-21-9-5-19/h12-13H,2-11,14H2,1H3
InChIKeyARNAICARNVYIDK-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.16
Rot. Bonds2

About 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 77082841) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID77082841
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCc1cc2c(cc1CN1CCC3(CCOCC3)CC1)OCCO2
InChIInChI=1S/C19H27NO3/c1-15-12-17-18(23-11-10-22-17)13-16(15)14-20-6-2-19(3-7-20)4-8-21-9-5-19/h12-13H,2-11,14H2,1H3
InChIKeyARNAICARNVYIDK-UHFFFAOYSA-N
XLogP3.16
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane (CID 77082841) is 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane is Cc1cc2c(cc1CN1CCC3(CCOCC3)CC1)OCCO2.
What is the InChIKey of 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is ARNAICARNVYIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15-12-17-18(23-11-10-22-17)13-16(15)14-20-6-2-19(3-7-20)4-8-21-9-5-19/h12-13H,2-11,14H2,1H3.
What are the key properties of 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 317.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 77082841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).