3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride

C23H27ClN4O4 — CID 56663491

IUPAC3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride
SMILESCC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl
InChIInChI=1S/C23H26N4O4.ClH/c1-15(12-21(28)29)27-14-17-2-5-18(13-20(17)23(27)31)25-22(30)16-3-6-19(7-4-16)26-10-8-24-9-11-26;/h2-7,13,15,24H,8-12,14H2,1H3,(H,25,30)(H,28,29);1H
InChIKeyDSAMJFLLUBEPQJ-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.59
Rot. Bonds6

About 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride

3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride (PubChem CID 56663491) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride
PubChem CID56663491
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride
SMILESCC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl
InChIInChI=1S/C23H26N4O4.ClH/c1-15(12-21(28)29)27-14-17-2-5-18(13-20(17)23(27)31)25-22(30)16-3-6-19(7-4-16)26-10-8-24-9-11-26;/h2-7,13,15,24H,8-12,14H2,1H3,(H,25,30)(H,28,29);1H
InChIKeyDSAMJFLLUBEPQJ-UHFFFAOYSA-N
XLogP2.59
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride (CID 56663491) is 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride is CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl.
What is the InChIKey of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride?
The InChIKey is DSAMJFLLUBEPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.ClH/c1-15(12-21(28)29)27-14-17-2-5-18(13-20(17)23(27)31)25-22(30)16-3-6-19(7-4-16)26-10-8-24-9-11-26;/h2-7,13,15,24H,8-12,14H2,1H3,(H,25,30)(H,28,29);1H.
What are the key properties of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride?
3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride has a molecular weight of 458.95 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 56663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).