4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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

C53H54N10O2 — CID 143745789

About 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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 143745789) has the molecular formula C53H54N10O2 and a molecular weight of 863.08 g/mol. Its IUPAC name is 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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: 143745789
• Molecular Formula: C53H54N10O2
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.44
• IUPAC Name: 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)N(CCC(C)(N)CCc2ccc(-c4cc5c(cn4)CCc4c-5nn5c4C(=O)NC4(CC4)C5)cc2)C2(CC2)C3)cc1
• InChI: InChI=1S/C53H54N10O2/c1-50(2,54)18-16-32-4-8-34(9-5-32)43-27-41-37(29-57-43)13-15-39-45(41)60-63-31-53(22-23-53)61(49(65)47(39)63)25-24-51(3,55)19-17-33-6-10-35(11-7-33)42-26-40-36(28-56-42)12-14-38-44(40)59-62-30-52(20-21-52)58-48(64)46(38)62/h4-11,26-29H,12-15,17,19-25,30-31,54-55H2,1-3H3,(H,58,64)
• InChIKey: HTUIOSDSEGUGOM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 162.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	6.83
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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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 143745789) is 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)N(CCC(C)(N)CCc2ccc(-c4cc5c(cn4)CCc4c-5nn5c4C(=O)NC4(CC4)C5)cc2)C2(CC2)C3)cc1.

What is the InChIKey of 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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 HTUIOSDSEGUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54N10O2/c1-50(2,54)18-16-32-4-8-34(9-5-32)43-27-41-37(29-57-43)13-15-39-45(41)60-63-31-53(22-23-53)61(49(65)47(39)63)25-24-51(3,55)19-17-33-6-10-35(11-7-33)42-26-40-36(28-56-42)12-14-38-44(40)59-62-30-52(20-21-52)58-48(64)46(38)62/h4-11,26-29H,12-15,17,19-25,30-31,54-55H2,1-3H3,(H,58,64).

What are the key properties of 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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 863.08 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-13-[3-amino-3-methyl-5-[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]pentyl]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 143745789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).