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

C30H35N5O3 — CID 155583156

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

tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 155583156) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 155583156
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CCN(C5CN(C(=O)OC(C)(C)C)C5)CC4)nc3)cc21
• InChI: InChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)35-18-22(19-35)34-13-10-23(11-14-34)37-28-8-6-21(16-32-28)20-5-7-24-25-17-31-12-9-26(25)33(4)27(24)15-20/h5-9,12,15-17,22-23H,10-11,13-14,18-19H2,1-4H3
• InChIKey: HSBZCSMFCTZMBE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate (CID 155583156) is tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3ccc(OC4CCN(C5CN(C(=O)OC(C)(C)C)C5)CC4)nc3)cc21.

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

The InChIKey is HSBZCSMFCTZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-30(2,3)38-29(36)35-18-22(19-35)34-13-10-23(11-14-34)37-28-8-6-21(16-32-28)20-5-7-24-25-17-31-12-9-26(25)33(4)27(24)15-20/h5-9,12,15-17,22-23H,10-11,13-14,18-19H2,1-4H3.

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

tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).