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

C29H31N5O3 — CID 170784300

IUPAC3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(Cc5ccc(-c6ccc[nH]6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H31N5O3/c35-27-10-9-26(28(36)31-27)34-19-23-16-21(5-8-24(23)29(34)37)18-33-14-12-32(13-15-33)17-20-3-6-22(7-4-20)25-2-1-11-30-25/h1-8,11,16,26,30H,9-10,12-15,17-19H2,(H,31,35,36)
InChIKeyQFICWJURWHGGJG-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.76
Rot. Bonds6

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

3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784300) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170784300
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(Cc5ccc(-c6ccc[nH]6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H31N5O3/c35-27-10-9-26(28(36)31-27)34-19-23-16-21(5-8-24(23)29(34)37)18-33-14-12-32(13-15-33)17-20-3-6-22(7-4-20)25-2-1-11-30-25/h1-8,11,16,26,30H,9-10,12-15,17-19H2,(H,31,35,36)
InChIKeyQFICWJURWHGGJG-UHFFFAOYSA-N
XLogP2.76
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.76
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-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715037
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784273
3-[6-[[4-(3-aminopropanoyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737566
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[3-oxo-6-[[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727516
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784300) is 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(Cc5ccc(-c6ccc[nH]6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QFICWJURWHGGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c35-27-10-9-26(28(36)31-27)34-19-23-16-21(5-8-24(23)29(34)37)18-33-14-12-32(13-15-33)17-20-3-6-22(7-4-20)25-2-1-11-30-25/h1-8,11,16,26,30H,9-10,12-15,17-19H2,(H,31,35,36).
What are the key properties of 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 497.60 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).