(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C20H28N2O5 — CID 95724380

IUPAC(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@]3(CC2)CN(C)C(=O)O3)cc1OC
InChIInChI=1S/C20H28N2O5/c1-21-14-20(27-19(21)24)9-4-11-22(12-10-20)18(23)8-6-15-5-7-16(25-2)17(13-15)26-3/h5,7,13H,4,6,8-12,14H2,1-3H3/t20-/m0/s1
InChIKeyYPYSRHFOFNIYCW-FQEVSTJZSA-N
MW376.45 g/mol
LogP2.47
Rot. Bonds5

About (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95724380) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95724380
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@]3(CC2)CN(C)C(=O)O3)cc1OC
InChIInChI=1S/C20H28N2O5/c1-21-14-20(27-19(21)24)9-4-11-22(12-10-20)18(23)8-6-15-5-7-16(25-2)17(13-15)26-3/h5,7,13H,4,6,8-12,14H2,1-3H3/t20-/m0/s1
InChIKeyYPYSRHFOFNIYCW-FQEVSTJZSA-N
XLogP2.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166330446
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)acetamide
CID 70714919
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56897333
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-(2,7-diazaspiro[4.5]decan-7-yl)-3-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 154889893
3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
CID 126474746
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543378
(5R)-3-methyl-9-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719850
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95724380) is (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is COc1ccc(CCC(=O)N2CCC[C@]3(CC2)CN(C)C(=O)O3)cc1OC.
What is the InChIKey of (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is YPYSRHFOFNIYCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-21-14-20(27-19(21)24)9-4-11-22(12-10-20)18(23)8-6-15-5-7-16(25-2)17(13-15)26-3/h5,7,13H,4,6,8-12,14H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 376.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95724380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).