2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione

C23H32N4O3 — CID 112799563

IUPAC2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2C1=O
InChIInChI=1S/C23H32N4O3/c1-2-3-10-27-22(29)19-7-6-18(17-20(19)23(27)30)21(28)26-15-13-25(14-16-26)12-11-24-8-4-5-9-24/h6-7,17H,2-5,8-16H2,1H3
InChIKeyXRGSHTQDFNVIMC-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.94
Rot. Bonds7

About 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 112799563) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID112799563
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2C1=O
InChIInChI=1S/C23H32N4O3/c1-2-3-10-27-22(29)19-7-6-18(17-20(19)23(27)30)21(28)26-15-13-25(14-16-26)12-11-24-8-4-5-9-24/h6-7,17H,2-5,8-16H2,1H3
InChIKeyXRGSHTQDFNVIMC-UHFFFAOYSA-N
XLogP1.94
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55848519
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55556726
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 75392247
2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione
CID 86859855
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 112799563) is 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2C1=O.
What is the InChIKey of 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is XRGSHTQDFNVIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-2-3-10-27-22(29)19-7-6-18(17-20(19)23(27)30)21(28)26-15-13-25(14-16-26)12-11-24-8-4-5-9-24/h6-7,17H,2-5,8-16H2,1H3.
What are the key properties of 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 412.53 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 112799563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).