tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate

C34H35N5O4 — CID 69178441

About tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate

tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate (PubChem CID 69178441) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
• PubChem CID: 69178441
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(CN(C/C=C\CN2C(=O)c3ccccc3C2=O)C2CCCc3cccnc32)nc2ccccc21
• InChI: InChI=1S/C34H35N5O4/c1-34(2,3)43-33(42)39-27-17-7-6-16-26(27)36-29(39)22-37(28-18-10-12-23-13-11-19-35-30(23)28)20-8-9-21-38-31(40)24-14-4-5-15-25(24)32(38)41/h4-9,11,13-17,19,28H,10,12,18,20-22H2,1-3H3/b9-8-
• InChIKey: FGEBXJUZALBEIE-HJWRWDBZSA-N
• XLogP: 5.95
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate (CID 69178441) is tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(CN(C/C=C\CN2C(=O)c3ccccc3C2=O)C2CCCc3cccnc32)nc2ccccc21.

What is the InChIKey of tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

The InChIKey is FGEBXJUZALBEIE-HJWRWDBZSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-34(2,3)43-33(42)39-27-17-7-6-16-26(27)36-29(39)22-37(28-18-10-12-23-13-11-19-35-30(23)28)20-8-9-21-38-31(40)24-14-4-5-15-25(24)32(38)41/h4-9,11,13-17,19,28H,10,12,18,20-22H2,1-3H3/b9-8-.

What are the key properties of tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(Z)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 69178441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).