3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione

C28H35ClN4O2 — CID 122181346

IUPAC3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H35ClN4O2/c29-23-11-8-12-24(21-23)32-19-17-31(18-20-32)15-6-7-16-33-26(34)28(30-27(33)35)14-5-4-13-25(28)22-9-2-1-3-10-22/h1-3,8-12,21,25H,4-7,13-20H2,(H,30,35)
InChIKeyGMCBLGFSNMWJPX-UHFFFAOYSA-N
MW495.07 g/mol
LogP4.89
Rot. Bonds7

About 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 122181346) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID122181346
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H35ClN4O2/c29-23-11-8-12-24(21-23)32-19-17-31(18-20-32)15-6-7-16-33-26(34)28(30-27(33)35)14-5-4-13-25(28)22-9-2-1-3-10-22/h1-3,8-12,21,25H,4-7,13-20H2,(H,30,35)
InChIKeyGMCBLGFSNMWJPX-UHFFFAOYSA-N
XLogP4.89
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 122181346) is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is GMCBLGFSNMWJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c29-23-11-8-12-24(21-23)32-19-17-31(18-20-32)15-6-7-16-33-26(34)28(30-27(33)35)14-5-4-13-25(28)22-9-2-1-3-10-22/h1-3,8-12,21,25H,4-7,13-20H2,(H,30,35).
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 495.07 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-6-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122181346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).