3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30N4O3 — CID 167728262

IUPAC3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CC(C5CCNCC5)c5ccccc54)c3C2=O)C(=O)N1
InChIInChI=1S/C27H30N4O3/c32-24-9-8-23(26(33)29-24)31-15-19-5-3-4-18(25(19)27(31)34)14-30-16-21(17-10-12-28-13-11-17)20-6-1-2-7-22(20)30/h1-7,17,21,23,28H,8-16H2,(H,29,32,33)
InChIKeyALMORVOAKTZKSY-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.55
Rot. Bonds4

About 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167728262) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167728262
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CC(C5CCNCC5)c5ccccc54)c3C2=O)C(=O)N1
InChIInChI=1S/C27H30N4O3/c32-24-9-8-23(26(33)29-24)31-15-19-5-3-4-18(25(19)27(31)34)14-30-16-21(17-10-12-28-13-11-17)20-6-1-2-7-22(20)30/h1-7,17,21,23,28H,8-16H2,(H,29,32,33)
InChIKeyALMORVOAKTZKSY-UHFFFAOYSA-N
XLogP2.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[(4-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718721
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
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-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729264
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703
3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714727
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
3-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167728262) is 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CC(C5CCNCC5)c5ccccc54)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ALMORVOAKTZKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-24-9-8-23(26(33)29-24)31-15-19-5-3-4-18(25(19)27(31)34)14-30-16-21(17-10-12-28-13-11-17)20-6-1-2-7-22(20)30/h1-7,17,21,23,28H,8-16H2,(H,29,32,33).
What are the key properties of 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 458.56 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167728262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).