2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione

C19H22N2O3 — CID 110867879

IUPAC2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC2CCCC2C1
InChIInChI=1S/C19H22N2O3/c22-17(20-11-13-5-3-6-14(13)12-20)9-4-10-21-18(23)15-7-1-2-8-16(15)19(21)24/h1-2,7-8,13-14H,3-6,9-12H2
InChIKeyJECCRHZGYYSTDP-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.32
Rot. Bonds4

About 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione

2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 110867879) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID110867879
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC2CCCC2C1
InChIInChI=1S/C19H22N2O3/c22-17(20-11-13-5-3-6-14(13)12-20)9-4-10-21-18(23)15-7-1-2-8-16(15)19(21)24/h1-2,7-8,13-14H,3-6,9-12H2
InChIKeyJECCRHZGYYSTDP-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]isoindole-1,3-dione
CID 46674460
2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione
CID 167849998
2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
2-[4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90595026
2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
CID 90558819
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione (CID 110867879) is 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC2CCCC2C1.
What is the InChIKey of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is JECCRHZGYYSTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-17(20-11-13-5-3-6-14(13)12-20)9-4-10-21-18(23)15-7-1-2-8-16(15)19(21)24/h1-2,7-8,13-14H,3-6,9-12H2.
What are the key properties of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 110867879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).