(5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one

C36H34N2O3 — CID 143501600

IUPAC(5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/C1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(CN3C[C@@H](c4ccccc4)OC3=O)cc2)cc1
InChIInChI=1S/C36H34N2O3/c39-34(20-13-29-21-22-37(24-29)23-27-7-3-1-4-8-27)32-18-16-31(17-19-32)30-14-11-28(12-15-30)25-38-26-35(41-36(38)40)33-9-5-2-6-10-33/h1-20,29,35H,21-26H2/b20-13+/t29?,35-/m0/s1
InChIKeyHICIPHVQBUQDHJ-IHJYOFSDSA-N
MW542.68 g/mol
LogP7.31
Rot. Bonds9

About (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one

(5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 143501600) has the molecular formula C36H34N2O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID143501600
Molecular FormulaC36H34N2O3
Molecular Weight542.68 g/mol
Exact Mass542.26
IUPAC Name(5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/C1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(CN3C[C@@H](c4ccccc4)OC3=O)cc2)cc1
InChIInChI=1S/C36H34N2O3/c39-34(20-13-29-21-22-37(24-29)23-27-7-3-1-4-8-27)32-18-16-31(17-19-32)30-14-11-28(12-15-30)25-38-26-35(41-36(38)40)33-9-5-2-6-10-33/h1-20,29,35H,21-26H2/b20-13+/t29?,35-/m0/s1
InChIKeyHICIPHVQBUQDHJ-IHJYOFSDSA-N
XLogP7.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one (CID 143501600) is (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one is O=C(/C=C/C1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(CN3C[C@@H](c4ccccc4)OC3=O)cc2)cc1.
What is the InChIKey of (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is HICIPHVQBUQDHJ-IHJYOFSDSA-N. The full InChI is InChI=1S/C36H34N2O3/c39-34(20-13-29-21-22-37(24-29)23-27-7-3-1-4-8-27)32-18-16-31(17-19-32)30-14-11-28(12-15-30)25-38-26-35(41-36(38)40)33-9-5-2-6-10-33/h1-20,29,35H,21-26H2/b20-13+/t29?,35-/m0/s1.
What are the key properties of (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one?
(5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 542.68 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[4-[4-[(E)-3-(1-benzylpyrrolidin-3-yl)prop-2-enoyl]phenyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143501600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).