4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one

C48H50N6O4 — CID 158106602

About 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one

4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one (PubChem CID 158106602) has the molecular formula C48H50N6O4 and a molecular weight of 774.97 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one.

Molecular Properties

• Compound Name: 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one
• PubChem CID: 158106602
• Molecular Formula: C48H50N6O4
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.39
• IUPAC Name: 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one
• SMILES: CC(C)(O)C#Cc1cc2c(cn1)CCc1c-2[nH]c2c1C(=O)NC1(CC1)C2.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)cc1
• InChI: InChI=1S/C27H29N3O2.C21H21N3O2/c1-26(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(15-28-21)7-8-19-23-22(29-24(19)20)14-27(11-12-27)30-25(23)31;1-20(2,26)6-5-13-9-15-12(11-22-13)3-4-14-17-16(23-18(14)15)10-21(7-8-21)24-19(17)25/h3-6,13,15,29,32H,7-12,14H2,1-2H3,(H,30,31);9,11,23,26H,3-4,7-8,10H2,1-2H3,(H,24,25)
• InChIKey: FPXKSANDYYPXMR-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 156.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one?

The IUPAC name of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one (CID 158106602) is 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one.

What is the SMILES notation for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one?

The canonical SMILES for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one is CC(C)(O)C#Cc1cc2c(cn1)CCc1c-2[nH]c2c1C(=O)NC1(CC1)C2.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)cc1.

What is the InChIKey of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one?

The InChIKey is FPXKSANDYYPXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C21H21N3O2/c1-26(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(15-28-21)7-8-19-23-22(29-24(19)20)14-27(11-12-27)30-25(23)31;1-20(2,26)6-5-13-9-15-12(11-22-13)3-4-14-17-16(23-18(14)15)10-21(7-8-21)24-19(17)25/h3-6,13,15,29,32H,7-12,14H2,1-2H3,(H,30,31);9,11,23,26H,3-4,7-8,10H2,1-2H3,(H,24,25).

What are the key properties of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one?

4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one has a molecular weight of 774.97 g/mol, XLogP of 6.48, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one is sourced from PubChem (CID 158106602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).