5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole

C35H40N4O5 — CID 134489320

About 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole

5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 134489320) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole
• PubChem CID: 134489320
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(N4CC(OCCOCCOCCOCCOCc5ccccc5)C4)nc3)cc21
• InChI: InChI=1S/C35H40N4O5/c1-38-33-11-12-36-23-32(33)31-9-7-28(21-34(31)38)29-8-10-35(37-22-29)39-24-30(25-39)44-20-19-42-16-15-40-13-14-41-17-18-43-26-27-5-3-2-4-6-27/h2-12,21-23,30H,13-20,24-26H2,1H3
• InChIKey: HZFGELUXWNDBGZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 80.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.26
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'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole?

The IUPAC name of 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole (CID 134489320) is 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3ccc(N4CC(OCCOCCOCCOCCOCc5ccccc5)C4)nc3)cc21.

What is the InChIKey of 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole?

The InChIKey is HZFGELUXWNDBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-38-33-11-12-36-23-32(33)31-9-7-28(21-34(31)38)29-8-10-35(37-22-29)39-24-30(25-39)44-20-19-42-16-15-40-13-14-41-17-18-43-26-27-5-3-2-4-6-27/h2-12,21-23,30H,13-20,24-26H2,1H3.

What are the key properties of 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole?

5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 596.73 g/mol, XLogP of 5.26, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-[6-[3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]azetidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 134489320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).