2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride

C23H25Cl2N3O3 — CID 69276981

IUPAC2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
SMILESO=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O.[Cl-]
InChIInChI=1S/C23H24ClN3O3.ClH/c24-18-6-3-5-16(13-18)15-27-22(29)19-8-7-17(14-20(19)23(27)30)21(28)25-9-4-12-26-10-1-2-11-26;/h3,5-8,13-14H,1-2,4,9-12,15H2,(H,25,28);1H
InChIKeyUAMVCVNYBXRQOI-UHFFFAOYSA-N
MW462.38 g/mol
LogP-1.06
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride

2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride (PubChem CID 69276981) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
PubChem CID69276981
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
SMILESO=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O.[Cl-]
InChIInChI=1S/C23H24ClN3O3.ClH/c24-18-6-3-5-16(13-18)15-27-22(29)19-8-7-17(14-20(19)23(27)30)21(28)25-9-4-12-26-10-1-2-11-26;/h3,5-8,13-14H,1-2,4,9-12,15H2,(H,25,28);1H
InChIKeyUAMVCVNYBXRQOI-UHFFFAOYSA-N
XLogP-1.06
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060427
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
2-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24785779
2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
CID 69277958
5-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060425
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride
CID 69279104
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
N-[(3-chlorophenyl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 51158730

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride (CID 69276981) is 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride is O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O.[Cl-].
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride?
The InChIKey is UAMVCVNYBXRQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3.ClH/c24-18-6-3-5-16(13-18)15-27-22(29)19-8-7-17(14-20(19)23(27)30)21(28)25-9-4-12-26-10-1-2-11-26;/h3,5-8,13-14H,1-2,4,9-12,15H2,(H,25,28);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride?
2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride has a molecular weight of 462.38 g/mol, XLogP of -1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride is sourced from PubChem (CID 69276981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).