tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate

C45H52N4O6 — CID 73233247

About tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate

tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate (PubChem CID 73233247) has the molecular formula C45H52N4O6 and a molecular weight of 744.93 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 73233247
• Molecular Formula: C45H52N4O6
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.39
• IUPAC Name: tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
• SMILES: CCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C(=O)OC(C)(C)C)c3ccccc3-5)CCCC2)cc1
• InChI: InChI=1S/C45H52N4O6/c1-5-54-38(50)24-19-30-17-21-33(22-18-30)46-42(52)45(25-11-12-26-45)47-41(51)32-20-23-34-37(29-32)48-27-28-49(43(53)55-44(2,3)4)36-16-10-9-15-35(36)40(48)39(34)31-13-7-6-8-14-31/h9-10,15-24,29,31H,5-8,11-14,25-28H2,1-4H3,(H,46,52)(H,47,51)
• InChIKey: TULOHFQFJDLLGU-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate (CID 73233247) is tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate is CCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C(=O)OC(C)(C)C)c3ccccc3-5)CCCC2)cc1.

What is the InChIKey of tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?

The InChIKey is TULOHFQFJDLLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N4O6/c1-5-54-38(50)24-19-30-17-21-33(22-18-30)46-42(52)45(25-11-12-26-45)47-41(51)32-20-23-34-37(29-32)48-27-28-49(43(53)55-44(2,3)4)36-16-10-9-15-35(36)40(48)39(34)31-13-7-6-8-14-31/h9-10,15-24,29,31H,5-8,11-14,25-28H2,1-4H3,(H,46,52)(H,47,51).

What are the key properties of tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?

tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate has a molecular weight of 744.93 g/mol, XLogP of 9.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 73233247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).