4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one

C54H58N10O2 — CID 159479984

About 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one

4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one (PubChem CID 159479984) has the molecular formula C54H58N10O2 and a molecular weight of 879.13 g/mol. Its IUPAC name is 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[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-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
• PubChem CID: 159479984
• Molecular Formula: C54H58N10O2
• Molecular Weight: 879.13 g/mol
• Exact Mass: 878.47
• IUPAC Name: 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
• SMILES: CC(C)(N)C#Cc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CCC2)C4)cc1.CC(C)(N)CCc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CCC2)C4)cc1
• InChI: InChI=1S/C27H31N5O.C27H27N5O/c2*1-26(2,28)13-10-16-4-6-17(7-5-16)24-29-15-18-8-9-19-21-20(30-23(19)22(18)31-24)14-27(11-3-12-27)32-25(21)33/h4-7,15,30H,3,8-14,28H2,1-2H3,(H,32,33);4-7,15,30H,3,8-9,11-12,14,28H2,1-2H3,(H,32,33)
• InChIKey: LWWODNOZASDOMR-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 193.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.13
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[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-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one (CID 159479984) is 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[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-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[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-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one is CC(C)(N)C#Cc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CCC2)C4)cc1.CC(C)(N)CCc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CCC2)C4)cc1.

What is the InChIKey of 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?

The InChIKey is LWWODNOZASDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.C27H27N5O/c2*1-26(2,28)13-10-16-4-6-17(7-5-16)24-29-15-18-8-9-19-21-20(30-23(19)22(18)31-24)14-27(11-3-12-27)32-25(21)33/h4-7,15,30H,3,8-14,28H2,1-2H3,(H,32,33);4-7,15,30H,3,8-9,11-12,14,28H2,1-2H3,(H,32,33).

What are the key properties of 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?

4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[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 879.13 g/mol, XLogP of 7.65, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-amino-3-methylbutyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[3,5,13,17-tetrazatetracyclo[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 159479984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).