8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

C24H32N4O3 — CID 13232478

IUPAC8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H32N4O3/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
InChIKeyGTBBDTAARHMEGQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.44
Rot. Bonds6

About 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 13232478) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID13232478
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H32N4O3/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
InChIKeyGTBBDTAARHMEGQ-UHFFFAOYSA-N
XLogP3.44
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(1,2-Benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
N-((1-benzylpiperidin-4-yl)methyl)benzo[d]isoxazol-3-amine
CID 9996198
N-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-3-amine
CID 10449628
1-{8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl}-ethanone
CID 44404422
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 49788939
6-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(2-hydroxy-phenyl)-hexan-1-one
CID 10430685
3-Piperazin-1-yl-benzo[d]isoxazole hydrochloride
CID 13232476
4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 13232488
8-{4-[4-(6-Chloro-benzo[d]isoxazol-3-yl)-piperazin-1-yl]-butyl}-8-aza-spiro[4.5]decane-7,9-dione
CID 13232496
3-[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-butyl]-1-thia-3-aza-spiro[4.4]nonane-2,4-dione
CID 13320444
N-(benzo[d]isoxazol-3-yl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42646450
cis-((2S,4S)-4-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3-difluoropyrrolidin-1-yl)methanone
CID 44565844

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 13232478) is 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is GTBBDTAARHMEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2.
What are the key properties of 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 424.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 13232478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).