2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide

C23H27N3O4 — CID 9467589

IUPAC2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C23H27N3O4/c27-20(13-14-26-22(29)16-9-3-4-10-17(16)23(26)30)25-19-12-6-5-11-18(19)21(28)24-15-7-1-2-8-15/h3-6,11-12,15-17H,1-2,7-10,13-14H2,(H,24,28)(H,25,27)/t16-,17+
InChIKeyPOQSSTVWDZEUEY-CALCHBBNSA-N
MW409.49 g/mol
LogP2.64
Rot. Bonds6

About 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide (PubChem CID 9467589) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide.

Molecular Properties

Compound Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
PubChem CID9467589
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C23H27N3O4/c27-20(13-14-26-22(29)16-9-3-4-10-17(16)23(26)30)25-19-12-6-5-11-18(19)21(28)24-15-7-1-2-8-15/h3-6,11-12,15-17H,1-2,7-10,13-14H2,(H,24,28)(H,25,27)/t16-,17+
InChIKeyPOQSSTVWDZEUEY-CALCHBBNSA-N
XLogP2.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-(2-methoxyethyl)benzamide
CID 19916413
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 51510540
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 51525831
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
CID 8817453
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
2-[3-(azocan-1-yl)propanoylamino]-N-cyclopropylbenzamide
CID 24588779
3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 26004051
5-[2-(cyclohexylcarbamoyl)anilino]-5-oxopentanoic acid
CID 4949663

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide?
The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide (CID 9467589) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide.
What is the SMILES notation for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide?
The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccccc1C(=O)NC1CCCC1.
What is the InChIKey of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide?
The InChIKey is POQSSTVWDZEUEY-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-20(13-14-26-22(29)16-9-3-4-10-17(16)23(26)30)25-19-12-6-5-11-18(19)21(28)24-15-7-1-2-8-15/h3-6,11-12,15-17H,1-2,7-10,13-14H2,(H,24,28)(H,25,27)/t16-,17+.
What are the key properties of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide?
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide is sourced from PubChem (CID 9467589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).