2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride

C23H25Cl2N3O3 — CID 45263604

IUPAC2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C23H24ClN3O3.ClH/c24-18-7-4-16(5-8-18)15-27-22(29)19-9-6-17(14-20(19)23(27)30)21(28)25-10-3-13-26-11-1-2-12-26;/h4-9,14H,1-3,10-13,15H2,(H,25,28);1H
InChIKeyIRQGSYFZGSFNIP-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.77
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride

2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 45263604) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
PubChem CID45263604
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C23H24ClN3O3.ClH/c24-18-7-4-16(5-8-18)15-27-22(29)19-9-6-17(14-20(19)23(27)30)21(28)25-10-3-13-26-11-1-2-12-26;/h4-9,14H,1-3,10-13,15H2,(H,25,28);1H
InChIKeyIRQGSYFZGSFNIP-UHFFFAOYSA-N
XLogP3.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Eragidomide
CID 118647211
N-[(3-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2097228
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
4'-Chloro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 9866745
2-[(4-chlorophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 16215107
2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ylethyl)isoindole-5-carboxamide;hydrochloride
CID 24785781
N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772321
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-propyl-1H-isoindole-1-carboxamide
CID 68775231
N-benzyl-2-ethyl-1,3-dioxo-5-isoindolinecarboxamide
CID 976512
N-cyclohexyl-2-methyl-1,3-dioxo-5-isoindolinecarboxamide
CID 976814
N-cyclohexyl-1,3-dioxo-2-propyl-5-isoindolinecarboxamide
CID 1332678
N-[(4-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 3579153

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride (CID 45263604) is 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride is Cl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is IRQGSYFZGSFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3.ClH/c24-18-7-4-16(5-8-18)15-27-22(29)19-9-6-17(14-20(19)23(27)30)21(28)25-10-3-13-26-11-1-2-12-26;/h4-9,14H,1-3,10-13,15H2,(H,25,28);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 462.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 45263604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).