2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione

C26H21N3O3 — CID 89152466

IUPAC2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione
SMILES[H]/N=C1\CC(CN2C(=O)c3ccccc3C2=O)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H21N3O3/c27-20-14-21(16-29-25(31)22-8-4-5-9-23(22)26(29)32)28(15-20)24(30)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-13,21,27H,14-16H2/b27-20+
InChIKeyNFFIHSJRCQXRPG-NHFJDJAPSA-N
MW423.47 g/mol
LogP3.88
Rot. Bonds4

About 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione

2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 89152466) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID89152466
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione
SMILES[H]/N=C1\CC(CN2C(=O)c3ccccc3C2=O)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C26H21N3O3/c27-20-14-21(16-29-25(31)22-8-4-5-9-23(22)26(29)32)28(15-20)24(30)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-13,21,27H,14-16H2/b27-20+
InChIKeyNFFIHSJRCQXRPG-NHFJDJAPSA-N
XLogP3.88
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
CID 142847951
4-imino-1-[1-(4-phenylphenyl)ethenyl]pyrrolidine-2-carbaldehyde;methanol
CID 142170204
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
CID 69040157
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
2-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]isoindole-1,3-dione
CID 99872290
2-(oxolan-2-ylmethyl)-5-(2-phenylpyrrolidine-1-carbonyl)isoindole-1,3-dione
CID 55495913
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
CID 138595984
1-(4-phenylbenzoyl)azetidin-3-one
CID 67288829

Frequently Asked Questions

What is the IUPAC name of 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione (CID 89152466) is 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione is [H]/N=C1\CC(CN2C(=O)c3ccccc3C2=O)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is NFFIHSJRCQXRPG-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H21N3O3/c27-20-14-21(16-29-25(31)22-8-4-5-9-23(22)26(29)32)28(15-20)24(30)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-13,21,27H,14-16H2/b27-20+.
What are the key properties of 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione?
2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 423.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 89152466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).