tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate

C33H42N4O4 — CID 129209077

About tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate (PubChem CID 129209077) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate
• PubChem CID: 129209077
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate
• SMILES: Cc1cc(C(=O)N2Cc3ccn(C)c3Nc3ccccc32)ccc1OCCCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H42N4O4/c1-23-21-25(31(38)37-22-26-16-17-35(5)30(26)34-27-10-6-7-11-28(27)37)12-13-29(23)40-20-8-9-24-14-18-36(19-15-24)32(39)41-33(2,3)4/h6-7,10-13,16-17,21,24,34H,8-9,14-15,18-20,22H2,1-5H3
• InChIKey: HYGHTPJTUSJPLC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate (CID 129209077) is tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate is Cc1cc(C(=O)N2Cc3ccn(C)c3Nc3ccccc32)ccc1OCCCC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate?

The InChIKey is HYGHTPJTUSJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-23-21-25(31(38)37-22-26-16-17-35(5)30(26)34-27-10-6-7-11-28(27)37)12-13-29(23)40-20-8-9-24-14-18-36(19-15-24)32(39)41-33(2,3)4/h6-7,10-13,16-17,21,24,34H,8-9,14-15,18-20,22H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 129209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).