3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C23H34N4O2 — CID 9172286

IUPAC3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)c1ccc(CN2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1
InChIInChI=1S/C23H34N4O2/c1-18(2)20-8-6-19(7-9-20)16-25-12-14-26(15-13-25)17-27-21(28)23(24-22(27)29)10-4-3-5-11-23/h6-9,18H,3-5,10-17H2,1-2H3,(H,24,29)
InChIKeyANLJSQWSIMKHQM-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.14
Rot. Bonds5

About 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9172286) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9172286
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)c1ccc(CN2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1
InChIInChI=1S/C23H34N4O2/c1-18(2)20-8-6-19(7-9-20)16-25-12-14-26(15-13-25)17-27-21(28)23(24-22(27)29)10-4-3-5-11-23/h6-9,18H,3-5,10-17H2,1-2H3,(H,24,29)
InChIKeyANLJSQWSIMKHQM-UHFFFAOYSA-N
XLogP3.14
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9172286) is 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)c1ccc(CN2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is ANLJSQWSIMKHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-18(2)20-8-6-19(7-9-20)16-25-12-14-26(15-13-25)17-27-21(28)23(24-22(27)29)10-4-3-5-11-23/h6-9,18H,3-5,10-17H2,1-2H3,(H,24,29).
What are the key properties of 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 398.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9172286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).