methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one

C31H38N2O2 — CID 157064716

IUPACmethane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
SMILESC.Cc1ccc(N2CCN(CCCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1
InChIInChI=1S/C30H34N2O2.CH4/c1-24-14-16-27(17-15-24)32-21-19-31(20-22-32)18-8-13-28-23-30(29(33)34-28,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-12,14-17,28H,8,13,18-23H2,1H3;1H4
InChIKeyABSYIDLKKPIMHB-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.84
Rot. Bonds7

About methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one

methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one (PubChem CID 157064716) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one.

Molecular Properties

Compound Namemethane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
PubChem CID157064716
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Namemethane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
SMILESC.Cc1ccc(N2CCN(CCCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1
InChIInChI=1S/C30H34N2O2.CH4/c1-24-14-16-27(17-15-24)32-21-19-31(20-22-32)18-8-13-28-23-30(29(33)34-28,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-12,14-17,28H,8,13,18-23H2,1H3;1H4
InChIKeyABSYIDLKKPIMHB-UHFFFAOYSA-N
XLogP5.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
1-[2-(4,4-diphenyloxolan-2-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 122688760
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285786
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151156953
(3R)-3-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837543
(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 147415817
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151746374

Frequently Asked Questions

What is the IUPAC name of methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
The IUPAC name of methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one (CID 157064716) is methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one.
What is the SMILES notation for methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
The canonical SMILES for methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one is C.Cc1ccc(N2CCN(CCCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1.
What is the InChIKey of methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
The InChIKey is ABSYIDLKKPIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2.CH4/c1-24-14-16-27(17-15-24)32-21-19-31(20-22-32)18-8-13-28-23-30(29(33)34-28,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-12,14-17,28H,8,13,18-23H2,1H3;1H4.
What are the key properties of methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one has a molecular weight of 470.66 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one is sourced from PubChem (CID 157064716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).