(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one

C29H33N3O2 — CID 54087118

IUPAC(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C29H33N3O2/c1-34-26-16-14-25(15-17-26)32-28(23-10-12-24(13-11-23)31-20-18-30-19-21-31)27(29(32)33)9-5-8-22-6-3-2-4-7-22/h2-4,6-7,10-17,27-28,30H,5,8-9,18-21H2,1H3/t27-,28-/m1/s1
InChIKeyMRGJQFKCGYOBFS-VSGBNLITSA-N
MW455.60 g/mol
LogP4.83
Rot. Bonds8

About (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one

(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one (PubChem CID 54087118) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
PubChem CID54087118
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C29H33N3O2/c1-34-26-16-14-25(15-17-26)32-28(23-10-12-24(13-11-23)31-20-18-30-19-21-31)27(29(32)33)9-5-8-22-6-3-2-4-7-22/h2-4,6-7,10-17,27-28,30H,5,8-9,18-21H2,1H3/t27-,28-/m1/s1
InChIKeyMRGJQFKCGYOBFS-VSGBNLITSA-N
XLogP4.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one (CID 54087118) is (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one is COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one?
The InChIKey is MRGJQFKCGYOBFS-VSGBNLITSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-34-26-16-14-25(15-17-26)32-28(23-10-12-24(13-11-23)31-20-18-30-19-21-31)27(29(32)33)9-5-8-22-6-3-2-4-7-22/h2-4,6-7,10-17,27-28,30H,5,8-9,18-21H2,1H3/t27-,28-/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one?
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one has a molecular weight of 455.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one is sourced from PubChem (CID 54087118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).