3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide

C23H27N3O4 — CID 51510540

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide (PubChem CID 51510540) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
• PubChem CID: 51510540
• Molecular Formula: C23H27N3O4
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.20
• IUPAC Name: 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H27N3O4/c27-20(12-15-26-22(29)16-8-2-3-9-17(16)23(26)30)24-19-11-5-4-10-18(19)21(28)25-13-6-1-7-14-25/h2-5,10-11,16-17H,1,6-9,12-15H2,(H,24,27)/t16-,17-/m0/s1
• InChIKey: AGNPBJGVLJRKGD-IRXDYDNUSA-N
• XLogP: 2.59
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide?

The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide (CID 51510540) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide.

What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide?

The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccccc1C(=O)N1CCCCC1.

What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide?

The InChIKey is AGNPBJGVLJRKGD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-20(12-15-26-22(29)16-8-2-3-9-17(16)23(26)30)24-19-11-5-4-10-18(19)21(28)25-13-6-1-7-14-25/h2-5,10-11,16-17H,1,6-9,12-15H2,(H,24,27)/t16-,17-/m0/s1.

What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide?

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 51510540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).