(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide

C27H27N3O3 — CID 126171787

IUPAC(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)N/N=C\c3cccc(OCc4ccccc4)c3)CC2=O)cc1C
InChIInChI=1S/C27H27N3O3/c1-19-11-12-24(13-20(19)2)30-17-23(15-26(30)31)27(32)29-28-16-22-9-6-10-25(14-22)33-18-21-7-4-3-5-8-21/h3-14,16,23H,15,17-18H2,1-2H3,(H,29,32)/b28-16-/t23-/m1/s1
InChIKeyYVQJRGAHNZBVFM-GXZQEHIMSA-N
MW441.53 g/mol
LogP4.39
Rot. Bonds7

About (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide (PubChem CID 126171787) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
PubChem CID126171787
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)N/N=C\c3cccc(OCc4ccccc4)c3)CC2=O)cc1C
InChIInChI=1S/C27H27N3O3/c1-19-11-12-24(13-20(19)2)30-17-23(15-26(30)31)27(32)29-28-16-22-9-6-10-25(14-22)33-18-21-7-4-3-5-8-21/h3-14,16,23H,15,17-18H2,1-2H3,(H,29,32)/b28-16-/t23-/m1/s1
InChIKeyYVQJRGAHNZBVFM-GXZQEHIMSA-N
XLogP4.39
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R)-1-(4-fluorophenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126163355
(3R)-N-[(Z)-benzylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159429
(3R)-1-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126261630
(3R)-N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126264910
(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880
(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126279701
(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265775
(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126271124
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265368
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126258363

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide (CID 126171787) is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)N/N=C\c3cccc(OCc4ccccc4)c3)CC2=O)cc1C.
What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The InChIKey is YVQJRGAHNZBVFM-GXZQEHIMSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-11-12-24(13-20(19)2)30-17-23(15-26(30)31)27(32)29-28-16-22-9-6-10-25(14-22)33-18-21-7-4-3-5-8-21/h3-14,16,23H,15,17-18H2,1-2H3,(H,29,32)/b28-16-/t23-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126171787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).