9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C21H25NO2 — CID 56873072

IUPAC9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1ccc(CN2CCC3(CCCO3)CCC2=O)c2ccccc12
InChIInChI=1S/C21H25NO2/c1-16-7-8-17(19-6-3-2-5-18(16)19)15-22-13-12-21(10-4-14-24-21)11-9-20(22)23/h2-3,5-8H,4,9-15H2,1H3
InChIKeyJAJHLHLACGESNN-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.21
Rot. Bonds2

About 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 56873072) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID56873072
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESCc1ccc(CN2CCC3(CCCO3)CCC2=O)c2ccccc12
InChIInChI=1S/C21H25NO2/c1-16-7-8-17(19-6-3-2-5-18(16)19)15-22-13-12-21(10-4-14-24-21)11-9-20(22)23/h2-3,5-8H,4,9-15H2,1H3
InChIKeyJAJHLHLACGESNN-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 56873072) is 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is Cc1ccc(CN2CCC3(CCCO3)CCC2=O)c2ccccc12.
What is the InChIKey of 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is JAJHLHLACGESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16-7-8-17(19-6-3-2-5-18(16)19)15-22-13-12-21(10-4-14-24-21)11-9-20(22)23/h2-3,5-8H,4,9-15H2,1H3.
What are the key properties of 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 323.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylnaphthalen-1-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 56873072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).