3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H33N5O3 — CID 167730458

IUPAC3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCN1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C23H33N5O3/c24-8-2-1-3-9-26-10-12-27(13-11-26)15-17-4-5-18-16-28(23(31)19(18)14-17)20-6-7-21(29)25-22(20)30/h4-5,14,20H,1-3,6-13,15-16,24H2,(H,25,29,30)
InChIKeyMPELLRMIWLSFBV-UHFFFAOYSA-N
MW427.55 g/mol
LogP0.69
Rot. Bonds8

About 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730458) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167730458
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCN1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C23H33N5O3/c24-8-2-1-3-9-26-10-12-27(13-11-26)15-17-4-5-18-16-28(23(31)19(18)14-17)20-6-7-21(29)25-22(20)30/h4-5,14,20H,1-3,6-13,15-16,24H2,(H,25,29,30)
InChIKeyMPELLRMIWLSFBV-UHFFFAOYSA-N
XLogP0.69
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732277
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[5-[[4-(3-aminooxetan-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731304
3-[5-[[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722682
3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722413
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-[[6-(aminomethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721336
3-[5-(1,7-diazaspiro[3.4]octan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715100

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730458) is 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCCCCN1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MPELLRMIWLSFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c24-8-2-1-3-9-26-10-12-27(13-11-26)15-17-4-5-18-16-28(23(31)19(18)14-17)20-6-7-21(29)25-22(20)30/h4-5,14,20H,1-3,6-13,15-16,24H2,(H,25,29,30).
What are the key properties of 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.55 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).