tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate

C36H37N5O5 — CID 134489258

About tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate

tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate (PubChem CID 134489258) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate
• PubChem CID: 134489258
• Molecular Formula: C36H37N5O5
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.28
• IUPAC Name: tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OCCCOc4ccc(C#CCOC5CN(C(=O)OC(C)(C)C)C5)nc4)nc3)cc21
• InChI: InChI=1S/C36H37N5O5/c1-36(2,3)46-35(42)41-23-29(24-41)44-16-5-7-27-10-11-28(21-38-27)43-17-6-18-45-34-13-9-26(20-39-34)25-8-12-30-31-22-37-15-14-32(31)40(4)33(30)19-25/h8-15,19-22,29H,6,16-18,23-24H2,1-4H3
• InChIKey: SYWHDSRSZWNKGI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 100.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate (CID 134489258) is tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3ccc(OCCCOc4ccc(C#CCOC5CN(C(=O)OC(C)(C)C)C5)nc4)nc3)cc21.

What is the InChIKey of tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate?

The InChIKey is SYWHDSRSZWNKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c1-36(2,3)46-35(42)41-23-29(24-41)44-16-5-7-27-10-11-28(21-38-27)43-17-6-18-45-34-13-9-26(20-39-34)25-8-12-30-31-22-37-15-14-32(31)40(4)33(30)19-25/h8-15,19-22,29H,6,16-18,23-24H2,1-4H3.

What are the key properties of tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate?

tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate has a molecular weight of 619.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate is sourced from PubChem (CID 134489258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).