8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C22H32N2O5 — CID 172668694

IUPAC8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)cc1OC
InChIInChI=1S/C22H32N2O5/c1-23(2)15-17-14-22(21(26)29-17)9-11-24(12-10-22)20(25)8-6-16-5-7-18(27-3)19(13-16)28-4/h5,7,13,17H,6,8-12,14-15H2,1-4H3
InChIKeyVPYUXNVGHPMLDZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.12
Rot. Bonds7

About 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172668694) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172668694
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)cc1OC
InChIInChI=1S/C22H32N2O5/c1-23(2)15-17-14-22(21(26)29-17)9-11-24(12-10-22)20(25)8-6-16-5-7-18(27-3)19(13-16)28-4/h5,7,13,17H,6,8-12,14-15H2,1-4H3
InChIKeyVPYUXNVGHPMLDZ-UHFFFAOYSA-N
XLogP2.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669999
8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667509
3-[(dimethylamino)methyl]-8-(5-phenylpentanoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172656798
3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670585
3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172671176
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
CID 126474746
4-[3-(3,4-dimethoxyphenyl)propanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 108569787
(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724380
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172668694) is 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is COc1ccc(CCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)cc1OC.
What is the InChIKey of 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is VPYUXNVGHPMLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-23(2)15-17-14-22(21(26)29-17)9-11-24(12-10-22)20(25)8-6-16-5-7-18(27-3)19(13-16)28-4/h5,7,13,17H,6,8-12,14-15H2,1-4H3.
What are the key properties of 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 404.51 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172668694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).