2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole

C33H33N5O3 — CID 142365633

About 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole

2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole (PubChem CID 142365633) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole
• PubChem CID: 142365633
• Molecular Formula: C33H33N5O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.26
• IUPAC Name: 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole
• SMILES: COc1ccc(C#CCOC2CNC2)nc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21
• InChI: InChI=1S/C21H19N3O.C12H14N2O2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-15-11-5-4-10(14-9-11)3-2-6-16-12-7-13-8-12/h5-13,16H,2-4H2,1H3;4-5,9,12-13H,6-8H2,1H3
• InChIKey: LOBKYDIBUJPMNX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?

The IUPAC name of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole (CID 142365633) is 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole.

What is the SMILES notation for 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?

The canonical SMILES for 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole is COc1ccc(C#CCOC2CNC2)nc1.Cn1c2ccncc2c2ccc(-c3ccc(OC4CCC4)nc3)cc21.

What is the InChIKey of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?

The InChIKey is LOBKYDIBUJPMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.C12H14N2O2/c1-24-19-9-10-22-13-18(19)17-7-5-14(11-20(17)24)15-6-8-21(23-12-15)25-16-3-2-4-16;1-15-11-5-4-10(14-9-11)3-2-6-16-12-7-13-8-12/h5-13,16H,2-4H2,1H3;4-5,9,12-13H,6-8H2,1H3.

What are the key properties of 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole?

2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole has a molecular weight of 547.66 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-3-yloxy)prop-1-ynyl]-5-methoxypyridine;7-(6-cyclobutyloxy-3-pyridinyl)-5-methylpyrido[4,3-b]indole is sourced from PubChem (CID 142365633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).