(3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one

C26H24N2O3 — CID 101339226

IUPAC(3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(N[C@H]2[C@H](C#Cc3ccccc3)NC(=O)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H24N2O3/c1-30-22-15-13-21(14-16-22)27-24-23(17-12-19-8-4-2-5-9-19)28-26(29)25(24)31-18-20-10-6-3-7-11-20/h2-11,13-16,23-25,27H,18H2,1H3,(H,28,29)/t23-,24-,25+/m0/s1
InChIKeyOMASMGDVKUIBHM-CCDWMCETSA-N
MW412.49 g/mol
LogP3.61
Rot. Bonds6

About (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one

(3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one (PubChem CID 101339226) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one
PubChem CID101339226
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(N[C@H]2[C@H](C#Cc3ccccc3)NC(=O)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H24N2O3/c1-30-22-15-13-21(14-16-22)27-24-23(17-12-19-8-4-2-5-9-19)28-26(29)25(24)31-18-20-10-6-3-7-11-20/h2-11,13-16,23-25,27H,18H2,1H3,(H,28,29)/t23-,24-,25+/m0/s1
InChIKeyOMASMGDVKUIBHM-CCDWMCETSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 15470886
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4S)-4-tert-butyl-3-phenylmethoxyazetidin-2-one
CID 20735664
(3S,4S,5S,6S)-4-(4-methoxyanilino)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,5-diol
CID 10814024
(2R,3R,4R,5S,6R)-3-(4-methoxyanilino)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171124334
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
CID 58895868
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one (CID 101339226) is (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one is COc1ccc(N[C@H]2[C@H](C#Cc3ccccc3)NC(=O)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one?
The InChIKey is OMASMGDVKUIBHM-CCDWMCETSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-30-22-15-13-21(14-16-22)27-24-23(17-12-19-8-4-2-5-9-19)28-26(29)25(24)31-18-20-10-6-3-7-11-20/h2-11,13-16,23-25,27H,18H2,1H3,(H,28,29)/t23-,24-,25+/m0/s1.
What are the key properties of (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one?
(3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one has a molecular weight of 412.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-(4-methoxyanilino)-5-(2-phenylethynyl)-3-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 101339226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).