3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C27H34N2O3 — CID 24984259

IUPAC3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCN1CCC(OCc2ccc(-c3ccc(CN4CC5(CCCCC5)OC4=O)cc3)cc2)C1
InChIInChI=1S/C27H34N2O3/c1-28-16-13-25(18-28)31-19-22-7-11-24(12-8-22)23-9-5-21(6-10-23)17-29-20-27(32-26(29)30)14-3-2-4-15-27/h5-12,25H,2-4,13-20H2,1H3
InChIKeyLSNDNEXSIAOYHQ-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.23
Rot. Bonds6

About 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 24984259) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID24984259
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCN1CCC(OCc2ccc(-c3ccc(CN4CC5(CCCCC5)OC4=O)cc3)cc2)C1
InChIInChI=1S/C27H34N2O3/c1-28-16-13-25(18-28)31-19-22-7-11-24(12-8-22)23-9-5-21(6-10-23)17-29-20-27(32-26(29)30)14-3-2-4-15-27/h5-12,25H,2-4,13-20H2,1H3
InChIKeyLSNDNEXSIAOYHQ-UHFFFAOYSA-N
XLogP5.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 24984259) is 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is CN1CCC(OCc2ccc(-c3ccc(CN4CC5(CCCCC5)OC4=O)cc3)cc2)C1.
What is the InChIKey of 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is LSNDNEXSIAOYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-28-16-13-25(18-28)31-19-22-7-11-24(12-8-22)23-9-5-21(6-10-23)17-29-20-27(32-26(29)30)14-3-2-4-15-27/h5-12,25H,2-4,13-20H2,1H3.
What are the key properties of 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 434.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 24984259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).