1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

C24H32N4O5 — CID 42820912

IUPAC1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)OCC(C(=O)N1CCN(C(C)=O)CC1)N2C(=O)c1ccccc1
InChIInChI=1S/C24H32N4O5/c1-3-21(30)26-11-9-24(10-12-26)28(22(31)19-7-5-4-6-8-19)20(17-33-24)23(32)27-15-13-25(14-16-27)18(2)29/h4-8,20H,3,9-17H2,1-2H3
InChIKeyNJNBDFIWUBYEGX-UHFFFAOYSA-N
MW456.54 g/mol
LogP0.95
Rot. Bonds3

About 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 42820912) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID42820912
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)OCC(C(=O)N1CCN(C(C)=O)CC1)N2C(=O)c1ccccc1
InChIInChI=1S/C24H32N4O5/c1-3-21(30)26-11-9-24(10-12-26)28(22(31)19-7-5-4-6-8-19)20(17-33-24)23(32)27-15-13-25(14-16-27)18(2)29/h4-8,20H,3,9-17H2,1-2H3
InChIKeyNJNBDFIWUBYEGX-UHFFFAOYSA-N
XLogP0.95
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(3-methoxybenzoyl)-8-propanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956179
1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
CID 71955942
1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 93019050
1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone
CID 93144477
4-(4-fluorobenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140475
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
[(3R)-4,8-bis(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93137608
(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478249
3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 71955196
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163
(3R)-4-benzoyl-8-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137292
1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 46110693

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 42820912) is 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is CCC(=O)N1CCC2(CC1)OCC(C(=O)N1CCN(C(C)=O)CC1)N2C(=O)c1ccccc1.
What is the InChIKey of 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is NJNBDFIWUBYEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-3-21(30)26-11-9-24(10-12-26)28(22(31)19-7-5-4-6-8-19)20(17-33-24)23(32)27-15-13-25(14-16-27)18(2)29/h4-8,20H,3,9-17H2,1-2H3.
What are the key properties of 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 456.54 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 42820912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).