2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide

C29H34N6O4 — CID 171724534

IUPAC2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCN(C[C@@H]2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C29H34N6O4/c30-27(37)23-3-1-2-4-24(23)33-13-11-32(12-14-33)16-19-9-10-34(17-19)21-5-6-22-20(15-21)18-35(29(22)39)25-7-8-26(36)31-28(25)38/h1-6,15,19,25H,7-14,16-18H2,(H2,30,37)(H,31,36,38)/t19-,25?/m0/s1
InChIKeyNUCOTTPCOKQJRO-UBDBMELISA-N
MW530.63 g/mol
LogP1.20
Rot. Bonds6

About 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide

2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 171724534) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide
PubChem CID171724534
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCN(C[C@@H]2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C29H34N6O4/c30-27(37)23-3-1-2-4-24(23)33-13-11-32(12-14-33)16-19-9-10-34(17-19)21-5-6-22-20(15-21)18-35(29(22)39)25-7-8-26(36)31-28(25)38/h1-6,15,19,25H,7-14,16-18H2,(H2,30,37)(H,31,36,38)/t19-,25?/m0/s1
InChIKeyNUCOTTPCOKQJRO-UBDBMELISA-N
XLogP1.20
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
CID 171508845
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
(3S)-3-[6-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172908440
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide (CID 171724534) is 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide is NC(=O)c1ccccc1N1CCN(C[C@@H]2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1.
What is the InChIKey of 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is NUCOTTPCOKQJRO-UBDBMELISA-N. The full InChI is InChI=1S/C29H34N6O4/c30-27(37)23-3-1-2-4-24(23)33-13-11-32(12-14-33)16-19-9-10-34(17-19)21-5-6-22-20(15-21)18-35(29(22)39)25-7-8-26(36)31-28(25)38/h1-6,15,19,25H,7-14,16-18H2,(H2,30,37)(H,31,36,38)/t19-,25?/m0/s1.
What are the key properties of 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide?
2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 171724534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).