3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide

C22H28N4O4 — CID 51631214

IUPAC3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCCC2)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C22H28N4O4/c23-20(28)14-8-9-18(25-10-4-1-5-11-25)17(12-14)24-19(27)13-26-21(29)15-6-2-3-7-16(15)22(26)30/h8-9,12,15-16H,1-7,10-11,13H2,(H2,23,28)(H,24,27)/t15-,16-/m0/s1
InChIKeyUEBJNZZERJTQRK-HOTGVXAUSA-N
MW412.49 g/mol
LogP1.89
Rot. Bonds5

About 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide

3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide (PubChem CID 51631214) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
PubChem CID51631214
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCCC2)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C22H28N4O4/c23-20(28)14-8-9-18(25-10-4-1-5-11-25)17(12-14)24-19(27)13-26-21(29)15-6-2-3-7-16(15)22(26)30/h8-9,12,15-16H,1-7,10-11,13H2,(H2,23,28)(H,24,27)/t15-,16-/m0/s1
InChIKeyUEBJNZZERJTQRK-HOTGVXAUSA-N
XLogP1.89
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide with MolForge

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Related Compounds

N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55909801
3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614147
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide
CID 2927866
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 24675991
3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-5-fluoro-4-methylbenzamide
CID 55732741
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614233
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
3-[[2-(4-iodophenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55553639
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-cyclohexylfuran-2-carboxamide
CID 167756186

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide (CID 51631214) is 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCCC2)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1.
What is the InChIKey of 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The InChIKey is UEBJNZZERJTQRK-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-20(28)14-8-9-18(25-10-4-1-5-11-25)17(12-14)24-19(27)13-26-21(29)15-6-2-3-7-16(15)22(26)30/h8-9,12,15-16H,1-7,10-11,13H2,(H2,23,28)(H,24,27)/t15-,16-/m0/s1.
What are the key properties of 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide has a molecular weight of 412.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 51631214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).