3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

C22H23N3O3 — CID 58727058

IUPAC3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(OCCCNC1=NCc2ccccc21)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C22H23N3O3/c26-20-13-17(15-25(20)18-8-2-1-3-9-18)22(27)28-12-6-11-23-21-19-10-5-4-7-16(19)14-24-21/h1-5,7-10,17H,6,11-15H2,(H,23,24)
InChIKeyXXPLPZANIYPAQO-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.52
Rot. Bonds6

About 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 58727058) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID58727058
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(OCCCNC1=NCc2ccccc21)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C22H23N3O3/c26-20-13-17(15-25(20)18-8-2-1-3-9-18)22(27)28-12-6-11-23-21-19-10-5-4-7-16(19)14-24-21/h1-5,7-10,17H,6,11-15H2,(H,23,24)
InChIKeyXXPLPZANIYPAQO-UHFFFAOYSA-N
XLogP2.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 58727010
2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58726844
3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate
CID 58726935
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 21213724
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate
CID 58726849
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 4114678
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056725
2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]acetic acid
CID 42569448

Frequently Asked Questions

What is the IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 58727058) is 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is O=C(OCCCNC1=NCc2ccccc21)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is XXPLPZANIYPAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-20-13-17(15-25(20)18-8-2-1-3-9-18)22(27)28-12-6-11-23-21-19-10-5-4-7-16(19)14-24-21/h1-5,7-10,17H,6,11-15H2,(H,23,24).
What are the key properties of 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate?
3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 58727058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).