N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C24H24ClN3O5 — CID 55727336

IUPACN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)N3CCCC3)cc2C1=O
InChIInChI=1S/C24H24ClN3O5/c1-33-12-4-11-28-23(31)17-7-5-15(13-19(17)24(28)32)21(29)26-20-14-16(25)6-8-18(20)22(30)27-9-2-3-10-27/h5-8,13-14H,2-4,9-12H2,1H3,(H,26,29)
InChIKeyJKQVLHILJJNHOZ-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.46
Rot. Bonds7

About N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55727336) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID55727336
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC NameN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)N3CCCC3)cc2C1=O
InChIInChI=1S/C24H24ClN3O5/c1-33-12-4-11-28-23(31)17-7-5-15(13-19(17)24(28)32)21(29)26-20-14-16(25)6-8-18(20)22(30)27-9-2-3-10-27/h5-8,13-14H,2-4,9-12H2,1H3,(H,26,29)
InChIKeyJKQVLHILJJNHOZ-UHFFFAOYSA-N
XLogP3.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 3382223
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide
CID 9205419
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 55727336) is N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)N3CCCC3)cc2C1=O.
What is the InChIKey of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is JKQVLHILJJNHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-33-12-4-11-28-23(31)17-7-5-15(13-19(17)24(28)32)21(29)26-20-14-16(25)6-8-18(20)22(30)27-9-2-3-10-27/h5-8,13-14H,2-4,9-12H2,1H3,(H,26,29).
What are the key properties of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55727336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).