8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

C24H31ClN4O3 — CID 13232496

IUPAC8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H31ClN4O3/c25-18-5-6-19-20(15-18)32-26-23(19)28-13-11-27(12-14-28)9-3-4-10-29-21(30)16-24(17-22(29)31)7-1-2-8-24/h5-6,15H,1-4,7-14,16-17H2
InChIKeyNBNWDTBOFSRTHK-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.09
Rot. Bonds6

About 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 13232496) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID13232496
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H31ClN4O3/c25-18-5-6-19-20(15-18)32-26-23(19)28-13-11-27(12-14-28)9-3-4-10-29-21(30)16-24(17-22(29)31)7-1-2-8-24/h5-6,15H,1-4,7-14,16-17H2
InChIKeyNBNWDTBOFSRTHK-UHFFFAOYSA-N
XLogP4.09
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 13232496) is 8-[4-[4-(6-chloro-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-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2noc3cc(Cl)ccc23)CC1.
What is the InChIKey of 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is NBNWDTBOFSRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c25-18-5-6-19-20(15-18)32-26-23(19)28-13-11-27(12-14-28)9-3-4-10-29-21(30)16-24(17-22(29)31)7-1-2-8-24/h5-6,15H,1-4,7-14,16-17H2.
What are the key properties of 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 458.99 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 13232496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).