3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride

C21H30ClN3O4 — CID 56660023

IUPAC3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
SMILESCC(CC(=O)O)N1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-14(11-20(26)27)24-13-16-5-6-17(12-18(16)21(24)28)23-19(25)4-2-3-15-7-9-22-10-8-15;/h5-6,12,14-15,22H,2-4,7-11,13H2,1H3,(H,23,25)(H,26,27);1H
InChIKeyMVAPRARLGZLDBX-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.04
Rot. Bonds8

About 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride

3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride (PubChem CID 56660023) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
PubChem CID56660023
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
SMILESCC(CC(=O)O)N1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-14(11-20(26)27)24-13-16-5-6-17(12-18(16)21(24)28)23-19(25)4-2-3-15-7-9-22-10-8-15;/h5-6,12,14-15,22H,2-4,7-11,13H2,1H3,(H,23,25)(H,26,27);1H
InChIKeyMVAPRARLGZLDBX-UHFFFAOYSA-N
XLogP3.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride with MolForge

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Related Compounds

3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 9798466
1,3-Dihydro-alpha-(3-((4-methylphenyl)amino)-3-oxopropyl)-1,3-dioxo-2H-isoindole-2-acetic acid
CID 653406
3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9819770
(R)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9928335
N-(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-phenylacetamide
CID 973563
3-[2-(4-p-Tolyl-piperazin-1-yl)-ethyl]-2,3-dihydro-isoindol-1-one
CID 9949601
3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-propionic acid
CID 10689869
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]butanoic acid
CID 10809409
N-(2-Ethylisoindolin-5-yl)-4-(4-(pyrrolidin-2-yl)piperidine-1-carbonyl)benzamide
CID 73334066
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-p-tolyl-propionamide
CID 572398
N-(2-cyclohexyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)acetamide
CID 1262881

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride (CID 56660023) is 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride is CC(CC(=O)O)N1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O.Cl.
What is the InChIKey of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The InChIKey is MVAPRARLGZLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.ClH/c1-14(11-20(26)27)24-13-16-5-6-17(12-18(16)21(24)28)23-19(25)4-2-3-15-7-9-22-10-8-15;/h5-6,12,14-15,22H,2-4,7-11,13H2,1H3,(H,23,25)(H,26,27);1H.
What are the key properties of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride?
3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 56660023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).