2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione

C21H27N3O3 — CID 55901271

IUPAC2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(CC3CC3)CC1)C2=O
InChIInChI=1S/C21H27N3O3/c1-15-4-7-17-18(13-15)21(27)24(20(17)26)8-2-3-19(25)23-11-9-22(10-12-23)14-16-5-6-16/h4,7,13,16H,2-3,5-6,8-12,14H2,1H3
InChIKeyJZZOZUVOQXBTCI-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.93
Rot. Bonds6

About 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione

2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione (PubChem CID 55901271) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
PubChem CID55901271
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(CC3CC3)CC1)C2=O
InChIInChI=1S/C21H27N3O3/c1-15-4-7-17-18(13-15)21(27)24(20(17)26)8-2-3-19(25)23-11-9-22(10-12-23)14-16-5-6-16/h4,7,13,16H,2-3,5-6,8-12,14H2,1H3
InChIKeyJZZOZUVOQXBTCI-UHFFFAOYSA-N
XLogP1.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.93
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

5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 134061254
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
5-bromo-2-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55955198
2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide
CID 55376897
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 27896241
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119374064
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346
N-methyl-N-(4-methylcyclohexyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 32919258
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione (CID 55901271) is 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(CC3CC3)CC1)C2=O.
What is the InChIKey of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione?
The InChIKey is JZZOZUVOQXBTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-4-7-17-18(13-15)21(27)24(20(17)26)8-2-3-19(25)23-11-9-22(10-12-23)14-16-5-6-16/h4,7,13,16H,2-3,5-6,8-12,14H2,1H3.
What are the key properties of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione?
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 55901271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).