(5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

C41H40N2O2 — CID 157283864

IUPAC(5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1.O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H23NO.C17H17NO/c26-24-16-15-23(25(24)18-20-7-3-1-4-8-20)17-19-11-13-22(14-12-19)21-9-5-2-6-10-21;19-17-11-10-16(18-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-14,23H,15-18H2;1-9,16H,10-12H2,(H,18,19)/t23-;16-/m00/s1
InChIKeyAZZNHCOHIWNFCR-MQPQYVOESA-N
MW592.78 g/mol
LogP8.26
Rot. Bonds8

About (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

(5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 157283864) has the molecular formula C41H40N2O2 and a molecular weight of 592.78 g/mol. Its IUPAC name is (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID157283864
Molecular FormulaC41H40N2O2
Molecular Weight592.78 g/mol
Exact Mass592.31
IUPAC Name(5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1.O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H23NO.C17H17NO/c26-24-16-15-23(25(24)18-20-7-3-1-4-8-20)17-19-11-13-22(14-12-19)21-9-5-2-6-10-21;19-17-11-10-16(18-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-14,23H,15-18H2;1-9,16H,10-12H2,(H,18,19)/t23-;16-/m00/s1
InChIKeyAZZNHCOHIWNFCR-MQPQYVOESA-N
XLogP8.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444
(5R)-5-benzylpyrrolidin-2-one
CID 740530
formic acid;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;propane
CID 143719686
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
5-(2-aminoethyl)-1-benzylpyrrolidin-2-one
CID 53415041
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
(5S)-1-acetyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318478
(6R)-1,6-dibenzylpiperidine-2,4-dione
CID 54253000
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
(5S)-2-methylidene-5-[(4-phenylphenyl)methyl]pyrrolidine
CID 143719660

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (CID 157283864) is (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1.O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1Cc1ccccc1.
What is the InChIKey of (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is AZZNHCOHIWNFCR-MQPQYVOESA-N. The full InChI is InChI=1S/C24H23NO.C17H17NO/c26-24-16-15-23(25(24)18-20-7-3-1-4-8-20)17-19-11-13-22(14-12-19)21-9-5-2-6-10-21;19-17-11-10-16(18-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-14,23H,15-18H2;1-9,16H,10-12H2,(H,18,19)/t23-;16-/m00/s1.
What are the key properties of (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
(5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 592.78 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 157283864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).