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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one

C54H54N6O4 — CID 161495479

IUPAC4-[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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
SMILESCC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)cc1.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)cc1
InChIInChI=1S/C27H29N3O2.C27H25N3O2/c2*1-26(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(14-28-21)7-8-19-22-24(30-23(19)20)27(11-12-27)15-29-25(22)31/h3-6,13-14,30,32H,7-12,15H2,1-2H3,(H,29,31);3-6,13-14,30,32H,7-8,11-12,15H2,1-2H3,(H,29,31)
InChIKeyWGDHIHLZQGPEBI-UHFFFAOYSA-N
MW851.06 g/mol
LogP8.06
Rot. Bonds5

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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one (PubChem CID 161495479) has the molecular formula C54H54N6O4 and a molecular weight of 851.06 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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-[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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
PubChem CID161495479
Molecular FormulaC54H54N6O4
Molecular Weight851.06 g/mol
Exact Mass850.42
IUPAC Name4-[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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
SMILESCC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)cc1.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)cc1
InChIInChI=1S/C27H29N3O2.C27H25N3O2/c2*1-26(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(14-28-21)7-8-19-22-24(30-23(19)20)27(11-12-27)15-29-25(22)31/h3-6,13-14,30,32H,7-12,15H2,1-2H3,(H,29,31);3-6,13-14,30,32H,7-8,11-12,15H2,1-2H3,(H,29,31)
InChIKeyWGDHIHLZQGPEBI-UHFFFAOYSA-N
XLogP8.06
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.06
LogP ≤ 58.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one with MolForge

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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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one (CID 161495479) 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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one is CC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)cc1.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The InChIKey is WGDHIHLZQGPEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C27H25N3O2/c2*1-26(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(14-28-21)7-8-19-22-24(30-23(19)20)27(11-12-27)15-29-25(22)31/h3-6,13-14,30,32H,7-12,15H2,1-2H3,(H,29,31);3-6,13-14,30,32H,7-8,11-12,15H2,1-2H3,(H,29,31).
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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one has a molecular weight of 851.06 g/mol, XLogP of 8.06, 5 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-15,1'-cyclopropane]-12-one;4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one is sourced from PubChem (CID 161495479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).