4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one

C44H44ClN7O4 — CID 162164131

About 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one

4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one (PubChem CID 162164131) has the molecular formula C44H44ClN7O4 and a molecular weight of 770.33 g/mol. Its IUPAC name is 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one.

Molecular Properties

• Compound Name: 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
• PubChem CID: 162164131
• Molecular Formula: C44H44ClN7O4
• Molecular Weight: 770.33 g/mol
• Exact Mass: 769.31
• IUPAC Name: 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
• SMILES: O=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3.O=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(Cl)cc1-3
• InChI: InChI=1S/C27H28N4O3.C17H16ClN3O/c32-26-24-19-4-2-16-14-28-21(17-3-5-23(29-15-17)34-18-6-10-33-11-7-18)12-20(16)25(19)30-22(24)13-27(31-26)8-1-9-27;18-13-6-11-9(8-19-13)2-3-10-14-12(20-15(10)11)7-17(4-1-5-17)21-16(14)22/h3,5,12,14-15,18,30H,1-2,4,6-11,13H2,(H,31,32);6,8,20H,1-5,7H2,(H,21,22)
• InChIKey: ZMWYGBHKFZZXEY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 146.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.33
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?

The IUPAC name of 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one (CID 162164131) is 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one.

What is the SMILES notation for 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?

The canonical SMILES for 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one is O=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3.O=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(Cl)cc1-3.

What is the InChIKey of 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?

The InChIKey is ZMWYGBHKFZZXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.C17H16ClN3O/c32-26-24-19-4-2-16-14-28-21(17-3-5-23(29-15-17)34-18-6-10-33-11-7-18)12-20(16)25(19)30-22(24)13-27(31-26)8-1-9-27;18-13-6-11-9(8-19-13)2-3-10-14-12(20-15(10)11)7-17(4-1-5-17)21-16(14)22/h3,5,12,14-15,18,30H,1-2,4,6-11,13H2,(H,31,32);6,8,20H,1-5,7H2,(H,21,22).

What are the key properties of 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?

4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one has a molecular weight of 770.33 g/mol, XLogP of 7.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one is sourced from PubChem (CID 162164131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).