2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one

C24H35NO3 — CID 155229918

IUPAC2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCC(CCc3ccccc3)CC2)CN(CC2CCOCC2)C1=O
InChIInChI=1S/C24H35NO3/c1-19-23(26)25(17-22-11-15-27-16-12-22)18-24(28-19)13-9-21(10-14-24)8-7-20-5-3-2-4-6-20/h2-6,19,21-22H,7-18H2,1H3
InChIKeyQDIKJLYMHTZVRQ-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.22
Rot. Bonds5

About 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one

2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one (PubChem CID 155229918) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one
PubChem CID155229918
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCC(CCc3ccccc3)CC2)CN(CC2CCOCC2)C1=O
InChIInChI=1S/C24H35NO3/c1-19-23(26)25(17-22-11-15-27-16-12-22)18-24(28-19)13-9-21(10-14-24)8-7-20-5-3-2-4-6-20/h2-6,19,21-22H,7-18H2,1H3
InChIKeyQDIKJLYMHTZVRQ-UHFFFAOYSA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one?
The IUPAC name of 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one (CID 155229918) is 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one is CC1OC2(CCC(CCc3ccccc3)CC2)CN(CC2CCOCC2)C1=O.
What is the InChIKey of 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one?
The InChIKey is QDIKJLYMHTZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-19-23(26)25(17-22-11-15-27-16-12-22)18-24(28-19)13-9-21(10-14-24)8-7-20-5-3-2-4-6-20/h2-6,19,21-22H,7-18H2,1H3.
What are the key properties of 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one?
2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one has a molecular weight of 385.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-4-ylmethyl)-9-(2-phenylethyl)-1-oxa-4-azaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155229918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).