tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

C30H31N3O4 — CID 58092232

About tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (PubChem CID 58092232) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
• PubChem CID: 58092232
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1c1c([nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2
• InChI: InChI=1S/C30H31N3O4/c1-30(2,3)37-29(35)33-21-10-12-26(33)28-23-11-9-20(15-24(23)31-25(28)16-21)32-14-13-22(17-27(32)34)36-18-19-7-5-4-6-8-19/h4-9,11,13-15,17,21,26,31H,10,12,16,18H2,1-3H3
• InChIKey: VELDQSKOMYTKSZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?

The IUPAC name of tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (CID 58092232) is tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.

What is the SMILES notation for tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?

The canonical SMILES for tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is CC(C)(C)OC(=O)N1C2CCC1c1c([nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2.

What is the InChIKey of tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?

The InChIKey is VELDQSKOMYTKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-30(2,3)37-29(35)33-21-10-12-26(33)28-23-11-9-20(15-24(23)31-25(28)16-21)32-14-13-22(17-27(32)34)36-18-19-7-5-4-6-8-19/h4-9,11,13-15,17,21,26,31H,10,12,16,18H2,1-3H3.

What are the key properties of tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?

tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(2-oxo-4-phenylmethoxy-1-pyridinyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is sourced from PubChem (CID 58092232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).