(4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one

C25H26N2O5 — CID 71728881

IUPAC(4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H26N2O5/c1-31-20-10-8-19(9-11-20)24-21(25(30)26-13-15-32-16-14-26)17-23(29)27(24)22(28)12-7-18-5-3-2-4-6-18/h2-12,21,24H,13-17H2,1H3/b12-7+/t21-,24+/m0/s1
InChIKeyZDNYZVVYASDGID-VXSCLSAESA-N
MW434.49 g/mol
LogP2.68
Rot. Bonds5

About (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one

(4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one (PubChem CID 71728881) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one
PubChem CID71728881
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H26N2O5/c1-31-20-10-8-19(9-11-20)24-21(25(30)26-13-15-32-16-14-26)17-23(29)27(24)22(28)12-7-18-5-3-2-4-6-18/h2-12,21,24H,13-17H2,1H3/b12-7+/t21-,24+/m0/s1
InChIKeyZDNYZVVYASDGID-VXSCLSAESA-N
XLogP2.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one (CID 71728881) is (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one is COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one?
The InChIKey is ZDNYZVVYASDGID-VXSCLSAESA-N. The full InChI is InChI=1S/C25H26N2O5/c1-31-20-10-8-19(9-11-20)24-21(25(30)26-13-15-32-16-14-26)17-23(29)27(24)22(28)12-7-18-5-3-2-4-6-18/h2-12,21,24H,13-17H2,1H3/b12-7+/t21-,24+/m0/s1.
What are the key properties of (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one?
(4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one has a molecular weight of 434.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 71728881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).