ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide

C28H33N3O2 — CID 145402488

About ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide

ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide (PubChem CID 145402488) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide.

Molecular Properties

• Compound Name: ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide
• PubChem CID: 145402488
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide
• SMILES: C=C.C=C/C=C\C(=C)C1(NC(=O)CCCCC(=O)CC2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/C26H29N3O2.C2H4/c1-3-4-9-19(2)26(14-15-26)28-25(31)13-8-5-10-20(30)16-23-21-11-6-7-12-22(21)24-17-27-18-29(23)24;1-2/h3-4,6-7,9,11-12,17-18,23H,1-2,5,8,10,13-16H2,(H,28,31);1-2H2/b9-4-
• InChIKey: DXAPLWFDBZTUPP-WONROIIJSA-N
• XLogP: 5.72
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide?

The IUPAC name of ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide (CID 145402488) is ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide.

What is the SMILES notation for ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide?

The canonical SMILES for ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide is C=C.C=C/C=C\C(=C)C1(NC(=O)CCCCC(=O)CC2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide?

The InChIKey is DXAPLWFDBZTUPP-WONROIIJSA-N. The full InChI is InChI=1S/C26H29N3O2.C2H4/c1-3-4-9-19(2)26(14-15-26)28-25(31)13-8-5-10-20(30)16-23-21-11-6-7-12-22(21)24-17-27-18-29(23)24;1-2/h3-4,6-7,9,11-12,17-18,23H,1-2,5,8,10,13-16H2,(H,28,31);1-2H2/b9-4-;.

What are the key properties of ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide?

ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide has a molecular weight of 443.59 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;N-[1-[(3Z)-hexa-1,3,5-trien-2-yl]cyclopropyl]-7-(5H-imidazo[5,1-a]isoindol-5-yl)-6-oxoheptanamide is sourced from PubChem (CID 145402488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).