ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate

C32H40N2O5 — CID 139845719

About ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate (PubChem CID 139845719) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate
• PubChem CID: 139845719
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate
• SMILES: CCOC(=O)/C(=C/c1ccc(OCCCC(=O)NCc2ccccc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
• InChI: InChI=1S/C32H40N2O5/c1-2-38-32(37)28(20-31(36)34-22-26-11-6-7-12-27(26)23-34)19-24-14-16-29(17-15-24)39-18-8-13-30(35)33-21-25-9-4-3-5-10-25/h3-5,9-10,14-17,19,26-27H,2,6-8,11-13,18,20-23H2,1H3,(H,33,35)/b28-19+/t26-,27+
• InChIKey: IIHYEVYZQGVCHN-CGGHZWGVSA-N
• XLogP: 5.15
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate?

The IUPAC name of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate (CID 139845719) is ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate.

What is the SMILES notation for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate?

The canonical SMILES for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate is CCOC(=O)/C(=C/c1ccc(OCCCC(=O)NCc2ccccc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1.

What is the InChIKey of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate?

The InChIKey is IIHYEVYZQGVCHN-CGGHZWGVSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-2-38-32(37)28(20-31(36)34-22-26-11-6-7-12-27(26)23-34)19-24-14-16-29(17-15-24)39-18-8-13-30(35)33-21-25-9-4-3-5-10-25/h3-5,9-10,14-17,19,26-27H,2,6-8,11-13,18,20-23H2,1H3,(H,33,35)/b28-19+/t26-,27+.

What are the key properties of ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate?

ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate has a molecular weight of 532.68 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate is sourced from PubChem (CID 139845719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).