2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione

C25H27N3O3 — CID 56543109

IUPAC2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H27N3O3/c29-23(27-14-10-20(11-15-27)26-12-4-5-13-26)19-8-9-21-22(16-19)25(31)28(24(21)30)17-18-6-2-1-3-7-18/h1-3,6-9,16,20H,4-5,10-15,17H2
InChIKeyMGCRWCJGMIPBLD-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.18
Rot. Bonds4

About 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione

2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione (PubChem CID 56543109) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
PubChem CID56543109
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H27N3O3/c29-23(27-14-10-20(11-15-27)26-12-4-5-13-26)19-8-9-21-22(16-19)25(31)28(24(21)30)17-18-6-2-1-3-7-18/h1-3,6-9,16,20H,4-5,10-15,17H2
InChIKeyMGCRWCJGMIPBLD-UHFFFAOYSA-N
XLogP3.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119538971
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-2-benzylisoindole-1,3-dione
CID 119434913
2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55877621
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
N-benzyl-1-[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]piperidine-4-carboxamide
CID 41305590
5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione
CID 96534422
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione (CID 56543109) is 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is MGCRWCJGMIPBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(27-14-10-20(11-15-27)26-12-4-5-13-26)19-8-9-21-22(16-19)25(31)28(24(21)30)17-18-6-2-1-3-7-18/h1-3,6-9,16,20H,4-5,10-15,17H2.
What are the key properties of 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione?
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 417.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 56543109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).