2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H33N3O3 — CID 55357655

IUPAC2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)c1ccc(CN2CCN(C(=O)CN3C(=O)C4CCCCC4C3=O)CC2)cc1
InChIInChI=1S/C24H33N3O3/c1-17(2)19-9-7-18(8-10-19)15-25-11-13-26(14-12-25)22(28)16-27-23(29)20-5-3-4-6-21(20)24(27)30/h7-10,17,20-21H,3-6,11-16H2,1-2H3
InChIKeyKZFVIPKTRFGEDD-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 55357655) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID55357655
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)c1ccc(CN2CCN(C(=O)CN3C(=O)C4CCCCC4C3=O)CC2)cc1
InChIInChI=1S/C24H33N3O3/c1-17(2)19-9-7-18(8-10-19)15-25-11-13-26(14-12-25)22(28)16-27-23(29)20-5-3-4-6-21(20)24(27)30/h7-10,17,20-21H,3-6,11-16H2,1-2H3
InChIKeyKZFVIPKTRFGEDD-UHFFFAOYSA-N
XLogP2.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.63
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

1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55373623
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
(3aR,7aS)-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9172331
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513680
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
CID 122132924
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 8723472

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 55357655) is 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)c1ccc(CN2CCN(C(=O)CN3C(=O)C4CCCCC4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KZFVIPKTRFGEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17(2)19-9-7-18(8-10-19)15-25-11-13-26(14-12-25)22(28)16-27-23(29)20-5-3-4-6-21(20)24(27)30/h7-10,17,20-21H,3-6,11-16H2,1-2H3.
What are the key properties of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 411.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 55357655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).