2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

C25H29N3O4 — CID 3367410

IUPAC2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H29N3O4/c1-32-22-12-7-6-11-21(22)26-15-17-27(18-16-26)23(29)13-3-2-8-14-28-24(30)19-9-4-5-10-20(19)25(28)31/h4-7,9-12H,2-3,8,13-18H2,1H3
InChIKeyHATXHKVZDDVORO-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.20
Rot. Bonds8

About 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 3367410) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID3367410
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H29N3O4/c1-32-22-12-7-6-11-21(22)26-15-17-27(18-16-26)23(29)13-3-2-8-14-28-24(30)19-9-4-5-10-20(19)25(28)31/h4-7,9-12H,2-3,8,13-18H2,1H3
InChIKeyHATXHKVZDDVORO-UHFFFAOYSA-N
XLogP3.20
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6463467
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 3367410) is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is COc1ccccc1N1CCN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is HATXHKVZDDVORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-32-22-12-7-6-11-21(22)26-15-17-27(18-16-26)23(29)13-3-2-8-14-28-24(30)19-9-4-5-10-20(19)25(28)31/h4-7,9-12H,2-3,8,13-18H2,1H3.
What are the key properties of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 435.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 3367410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).