3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione

C28H23Cl2N3O3 — CID 1408248

IUPAC3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
SMILESO=C(c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C28H23Cl2N3O3/c29-23-11-7-19(8-12-23)16-33-27(35)24(30)25(28(33)36)31-15-18-5-9-21(10-6-18)26(34)32-14-13-20-3-1-2-4-22(20)17-32/h1-12,31H,13-17H2
InChIKeyZHEJLGITKMPTMN-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.65
Rot. Bonds6

About 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione

3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione (PubChem CID 1408248) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
PubChem CID1408248
Molecular FormulaC28H23Cl2N3O3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC Name3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
SMILESO=C(c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C28H23Cl2N3O3/c29-23-11-7-19(8-12-23)16-33-27(35)24(30)25(28(33)36)31-15-18-5-9-21(10-6-18)26(34)32-14-13-20-3-1-2-4-22(20)17-32/h1-12,31H,13-17H2
InChIKeyZHEJLGITKMPTMN-UHFFFAOYSA-N
XLogP4.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-chloro-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
CID 1408092
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27659652
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1408275
methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
CID 1408267
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide
CID 1408090
3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988
4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 1408256
4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 1408319
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
CID 110371073

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione (CID 1408248) is 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione is O=C(c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione?
The InChIKey is ZHEJLGITKMPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c29-23-11-7-19(8-12-23)16-33-27(35)24(30)25(28(33)36)31-15-18-5-9-21(10-6-18)26(34)32-14-13-20-3-1-2-4-22(20)17-32/h1-12,31H,13-17H2.
What are the key properties of 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione?
3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione has a molecular weight of 520.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(4-chlorophenyl)methyl]-4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]pyrrole-2,5-dione is sourced from PubChem (CID 1408248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).