tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

C47H52ClN9O5 — CID 157071595

About tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (PubChem CID 157071595) has the molecular formula C47H52ClN9O5 and a molecular weight of 858.44 g/mol. Its IUPAC name is tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
• PubChem CID: 157071595
• Molecular Formula: C47H52ClN9O5
• Molecular Weight: 858.44 g/mol
• Exact Mass: 857.38
• IUPAC Name: tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
• SMILES: CC(C)(C)OC(=O)N1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(Cl)cc3-2)C1.CC(C)Oc1ccc(-c2cc3c(cn2)CCc2c4c(n(C)c2-3)C2(CNC4=O)CN(C)C2)cn1
• InChI: InChI=1S/C26H29N5O2.C21H23ClN4O3/c1-15(2)33-21-8-6-17(11-28-21)20-9-19-16(10-27-20)5-7-18-22-24(31(4)23(18)19)26(12-29-25(22)32)13-30(3)14-26;1-20(2,3)29-19(28)26-9-21(10-26)8-24-18(27)15-12-5-4-11-7-23-14(22)6-13(11)16(12)25-17(15)21/h6,8-11,15H,5,7,12-14H2,1-4H3,(H,29,32);6-7,25H,4-5,8-10H2,1-3H3,(H,24,27)
• InChIKey: ACMOWGNNERQGCU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 159.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?

The IUPAC name of tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (CID 157071595) is tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.

What is the SMILES notation for tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?

The canonical SMILES for tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is CC(C)(C)OC(=O)N1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(Cl)cc3-2)C1.CC(C)Oc1ccc(-c2cc3c(cn2)CCc2c4c(n(C)c2-3)C2(CNC4=O)CN(C)C2)cn1.

What is the InChIKey of tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?

The InChIKey is ACMOWGNNERQGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C21H23ClN4O3/c1-15(2)33-21-8-6-17(11-28-21)20-9-19-16(10-27-20)5-7-18-22-24(31(4)23(18)19)26(12-29-25(22)32)13-30(3)14-26;1-20(2,3)29-19(28)26-9-21(10-26)8-24-18(27)15-12-5-4-11-7-23-14(22)6-13(11)16(12)25-17(15)21/h6,8-11,15H,5,7,12-14H2,1-4H3,(H,29,32);6-7,25H,4-5,8-10H2,1-3H3,(H,24,27).

What are the key properties of tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?

tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one has a molecular weight of 858.44 g/mol, XLogP of 6.02, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is sourced from PubChem (CID 157071595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).