3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H39N5O3 — CID 167731550

IUPAC3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCCCCN1CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C26H39N5O3/c27-12-5-3-1-2-4-6-13-29-14-16-30(17-15-29)18-20-8-7-9-21-19-31(26(34)24(20)21)22-10-11-23(32)28-25(22)33/h7-9,22H,1-6,10-19,27H2,(H,28,32,33)
InChIKeyMWJAXPSRCHDNDJ-UHFFFAOYSA-N
MW469.63 g/mol
LogP1.86
Rot. Bonds11

About 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167731550) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167731550
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCCCCN1CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C26H39N5O3/c27-12-5-3-1-2-4-6-13-29-14-16-30(17-15-29)18-20-8-7-9-21-19-31(26(34)24(20)21)22-10-11-23(32)28-25(22)33/h7-9,22H,1-6,10-19,27H2,(H,28,32,33)
InChIKeyMWJAXPSRCHDNDJ-UHFFFAOYSA-N
XLogP1.86
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.86
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-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716296
3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730458
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
3-[3-oxo-4-[[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729264
3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727960
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methyl]piperazin-1-yl]azetidine-3-carbonitrile
CID 167724876

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167731550) is 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCCCCCCCN1CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MWJAXPSRCHDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c27-12-5-3-1-2-4-6-13-29-14-16-30(17-15-29)18-20-8-7-9-21-19-31(26(34)24(20)21)22-10-11-23(32)28-25(22)33/h7-9,22H,1-6,10-19,27H2,(H,28,32,33).
What are the key properties of 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 469.63 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167731550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).