(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C27H27N3O4 — CID 126279701

IUPAC(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27N3O4/c1-19-8-11-23(12-9-19)30-17-22(15-26(30)31)27(32)29-28-16-21-10-13-24(25(14-21)33-2)34-18-20-6-4-3-5-7-20/h3-14,16,22H,15,17-18H2,1-2H3,(H,29,32)/b28-16+/t22-/m0/s1
InChIKeyYXJRAVAYWUNKPW-MGZHSMRGSA-N
MW457.53 g/mol
LogP4.09
Rot. Bonds8

About (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126279701) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126279701
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27N3O4/c1-19-8-11-23(12-9-19)30-17-22(15-26(30)31)27(32)29-28-16-21-10-13-24(25(14-21)33-2)34-18-20-6-4-3-5-7-20/h3-14,16,22H,15,17-18H2,1-2H3,(H,29,32)/b28-16+/t22-/m0/s1
InChIKeyYXJRAVAYWUNKPW-MGZHSMRGSA-N
XLogP4.09
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-chlorophenyl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265368
(3R)-1-(4-fluorophenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126277703
(3S)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126258840
(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265775
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126269211
(3R)-N-[(Z)-benzylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 5392258
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126171787
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880
(3R)-1-(4-fluorophenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126163355
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126259756
(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 126279701) is (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YXJRAVAYWUNKPW-MGZHSMRGSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-8-11-23(12-9-19)30-17-22(15-26(30)31)27(32)29-28-16-21-10-13-24(25(14-21)33-2)34-18-20-6-4-3-5-7-20/h3-14,16,22H,15,17-18H2,1-2H3,(H,29,32)/b28-16+/t22-/m0/s1.
What are the key properties of (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126279701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).