4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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

C52H52N8O4 — CID 158885014

IUPAC4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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
SMILESCC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C26H28N4O2.C26H24N4O2/c2*1-25(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(14-27-21)7-8-19-22(20)29-30-15-26(11-12-26)28-24(31)23(19)30/h3-6,13-14,32H,7-12,15H2,1-2H3,(H,28,31);3-6,13-14,32H,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyJDNFDHDMXSDIIN-UHFFFAOYSA-N
MW853.04 g/mol
LogP6.80
Rot. Bonds5

About 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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-methylbutyl)phenyl]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]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 158885014) has the molecular formula C52H52N8O4 and a molecular weight of 853.04 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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 Name4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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 CID158885014
Molecular FormulaC52H52N8O4
Molecular Weight853.04 g/mol
Exact Mass852.41
IUPAC Name4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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
SMILESCC(C)(O)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C26H28N4O2.C26H24N4O2/c2*1-25(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(14-27-21)7-8-19-22(20)29-30-15-26(11-12-26)28-24(31)23(19)30/h3-6,13-14,32H,7-12,15H2,1-2H3,(H,28,31);3-6,13-14,32H,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyJDNFDHDMXSDIIN-UHFFFAOYSA-N
XLogP6.80
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,16,17-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]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-methylbutyl)phenyl]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]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 158885014) is 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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-methylbutyl)phenyl]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]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-methylbutyl)phenyl]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]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)NC2(CC2)C3)cc1.CC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.
What is the InChIKey of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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 JDNFDHDMXSDIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C26H24N4O2/c2*1-25(2,32)10-9-16-3-5-17(6-4-16)21-13-20-18(14-27-21)7-8-19-22(20)29-30-15-26(11-12-26)28-24(31)23(19)30/h3-6,13-14,32H,7-12,15H2,1-2H3,(H,28,31);3-6,13-14,32H,7-8,11-12,15H2,1-2H3,(H,28,31).
What are the key properties of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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-methylbutyl)phenyl]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]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 853.04 g/mol, XLogP of 6.80, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]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]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 158885014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).