3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one

C33H40N2O3 — CID 118668953

IUPAC3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc(C(O)(c4ccccc4)c4ccccc4)cc3)CC2)OC1=O
InChIInChI=1S/C33H40N2O3/c1-3-32(4-2)25-30(38-31(32)36)19-20-34-21-23-35(24-22-34)29-17-15-28(16-18-29)33(37,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,30,37H,3-4,19-25H2,1-2H3
InChIKeyXYWCXWKMQVBIOG-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.60
Rot. Bonds9

About 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one

3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 118668953) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one
PubChem CID118668953
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc(C(O)(c4ccccc4)c4ccccc4)cc3)CC2)OC1=O
InChIInChI=1S/C33H40N2O3/c1-3-32(4-2)25-30(38-31(32)36)19-20-34-21-23-35(24-22-34)29-17-15-28(16-18-29)33(37,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,30,37H,3-4,19-25H2,1-2H3
InChIKeyXYWCXWKMQVBIOG-UHFFFAOYSA-N
XLogP5.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one (CID 118668953) is 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccc(C(O)(c4ccccc4)c4ccccc4)cc3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is XYWCXWKMQVBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-3-32(4-2)25-30(38-31(32)36)19-20-34-21-23-35(24-22-34)29-17-15-28(16-18-29)33(37,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,30,37H,3-4,19-25H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 512.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-[4-[4-[hydroxy(diphenyl)methyl]phenyl]piperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 118668953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).