8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C21H28N2O5 — CID 172667509

IUPAC8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)C(=O)O1
InChIInChI=1S/C21H28N2O5/c1-22(2)13-16-12-21(20(25)28-16)7-9-23(10-8-21)19(24)6-4-15-3-5-17-18(11-15)27-14-26-17/h3,5,11,16H,4,6-10,12-14H2,1-2H3
InChIKeyNYQHSEOKFDVQQV-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.83
Rot. Bonds5

About 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172667509) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172667509
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)C(=O)O1
InChIInChI=1S/C21H28N2O5/c1-22(2)13-16-12-21(20(25)28-16)7-9-23(10-8-21)19(24)6-4-15-3-5-17-18(11-15)27-14-26-17/h3,5,11,16H,4,6-10,12-14H2,1-2H3
InChIKeyNYQHSEOKFDVQQV-UHFFFAOYSA-N
XLogP1.83
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.83
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-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668694
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
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 77081181
3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666497
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172667509) is 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CN(C)CC1CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)C(=O)O1.
What is the InChIKey of 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is NYQHSEOKFDVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-22(2)13-16-12-21(20(25)28-16)7-9-23(10-8-21)19(24)6-4-15-3-5-17-18(11-15)27-14-26-17/h3,5,11,16H,4,6-10,12-14H2,1-2H3.
What are the key properties of 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 388.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172667509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).