4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one

C52H50N8O4 — CID 143745792

About 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one

4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one (PubChem CID 143745792) has the molecular formula C52H50N8O4 and a molecular weight of 851.02 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one.

Molecular Properties

• Compound Name: 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
• PubChem CID: 143745792
• Molecular Formula: C52H50N8O4
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.40
• IUPAC Name: 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
• SMILES: CC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)N(CC(C)(O)CCc2ccc(-c4cc5c(cn4)CCc4c-5nn5c4C(=O)NC4(CC4)C5)cc2)C2(CC2)C3)cc1
• InChI: InChI=1S/C52H50N8O4/c1-49(2,63)18-16-31-4-8-33(9-5-31)42-25-40-36(27-54-42)13-15-38-44(40)57-60-30-52(22-23-52)58(48(62)46(38)60)28-50(3,64)19-17-32-6-10-34(11-7-32)41-24-39-35(26-53-41)12-14-37-43(39)56-59-29-51(20-21-51)55-47(61)45(37)59/h4-11,24-27,63-64H,12-15,17,19-23,28-30H2,1-3H3,(H,55,61)
• InChIKey: ZOKVWUZOKHFJJA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 151.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?

The IUPAC name of 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one (CID 143745792) is 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one.

What is the SMILES notation for 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?

The canonical SMILES for 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one is CC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)N(CC(C)(O)CCc2ccc(-c4cc5c(cn4)CCc4c-5nn5c4C(=O)NC4(CC4)C5)cc2)C2(CC2)C3)cc1.

What is the InChIKey of 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?

The InChIKey is ZOKVWUZOKHFJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N8O4/c1-49(2,63)18-16-31-4-8-33(9-5-31)42-25-40-36(27-54-42)13-15-38-44(40)57-60-30-52(22-23-52)58(48(62)46(38)60)28-50(3,64)19-17-32-6-10-34(11-7-32)41-24-39-35(26-53-41)12-14-37-43(39)56-59-29-51(20-21-51)55-47(61)45(37)59/h4-11,24-27,63-64H,12-15,17,19-23,28-30H2,1-3H3,(H,55,61).

What are the key properties of 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?

4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one has a molecular weight of 851.02 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one is sourced from PubChem (CID 143745792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).