3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H30N6O4 — CID 178005626

IUPAC3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ccc(N2CCN(C3CC(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)cn1
InChIInChI=1S/C26H30N6O4/c27-23-6-4-16(14-28-23)30-8-10-31(11-9-30)17-12-18(13-17)36-22-3-1-2-19-20(22)15-32(26(19)35)21-5-7-24(33)29-25(21)34/h1-4,6,14,17-18,21H,5,7-13,15H2,(H2,27,28)(H,29,33,34)
InChIKeyXIHRSGJINHGZDK-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.16
Rot. Bonds5

About 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178005626) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID178005626
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ccc(N2CCN(C3CC(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)cn1
InChIInChI=1S/C26H30N6O4/c27-23-6-4-16(14-28-23)30-8-10-31(11-9-30)17-12-18(13-17)36-22-3-1-2-19-20(22)15-32(26(19)35)21-5-7-24(33)29-25(21)34/h1-4,6,14,17-18,21H,5,7-13,15H2,(H2,27,28)(H,29,33,34)
InChIKeyXIHRSGJINHGZDK-UHFFFAOYSA-N
XLogP1.16
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871205
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584
3-[3-oxo-7-(3-piperidin-1-ylazetidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174065870
3-[7-[6-[1-(4-aminophenyl)piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166143414
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
3-[3-oxo-7-[[2-[4-[(3S)-oxolan-3-yl]oxyphenyl]-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146666422

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178005626) is 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ccc(N2CCN(C3CC(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)cn1.
What is the InChIKey of 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XIHRSGJINHGZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c27-23-6-4-16(14-28-23)30-8-10-31(11-9-30)17-12-18(13-17)36-22-3-1-2-19-20(22)15-32(26(19)35)21-5-7-24(33)29-25(21)34/h1-4,6,14,17-18,21H,5,7-13,15H2,(H2,27,28)(H,29,33,34).
What are the key properties of 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 490.56 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[4-(6-amino-3-pyridinyl)piperazin-1-yl]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).