tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one

C51H56N12O8 — CID 160649667

About tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one

tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one (PubChem CID 160649667) has the molecular formula C51H56N12O8 and a molecular weight of 965.08 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
• PubChem CID: 160649667
• Molecular Formula: C51H56N12O8
• Molecular Weight: 965.08 g/mol
• Exact Mass: 964.43
• IUPAC Name: tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
• SMILES: COCCOc1cncc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CN(C(=O)OC(C)(C)C)C2)C3)c1.COCCOc1cncc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CNC2)C3)c1
• InChI: InChI=1S/C28H32N6O5.C23H24N6O3/c1-27(2,3)39-26(36)33-14-28(15-33)16-34-24(25(35)31-28)20-6-5-17-12-30-22(10-21(17)23(20)32-34)18-9-19(13-29-11-18)38-8-7-37-4;1-31-4-5-32-16-6-15(8-24-10-16)19-7-18-14(9-26-19)2-3-17-20(18)28-29-13-23(11-25-12-23)27-22(30)21(17)29/h9-13H,5-8,14-16H2,1-4H3,(H,31,35);6-10,25H,2-5,11-13H2,1H3,(H,27,30)
• InChIKey: RKGFXYMYRIHVCR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 223.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.08
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?

The IUPAC name of tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one (CID 160649667) is tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one.

What is the SMILES notation for tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?

The canonical SMILES for tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one is COCCOc1cncc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CN(C(=O)OC(C)(C)C)C2)C3)c1.COCCOc1cncc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CNC2)C3)c1.

What is the InChIKey of tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?

The InChIKey is RKGFXYMYRIHVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5.C23H24N6O3/c1-27(2,3)39-26(36)33-14-28(15-33)16-34-24(25(35)31-28)20-6-5-17-12-30-22(10-21(17)23(20)32-34)18-9-19(13-29-11-18)38-8-7-37-4;1-31-4-5-32-16-6-15(8-24-10-16)19-7-18-14(9-26-19)2-3-17-20(18)28-29-13-23(11-25-12-23)27-22(30)21(17)29/h9-13H,5-8,14-16H2,1-4H3,(H,31,35);6-10,25H,2-5,11-13H2,1H3,(H,27,30).

What are the key properties of tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?

tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one has a molecular weight of 965.08 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one is sourced from PubChem (CID 160649667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).