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

C26H24N4O2 — CID 42645713

IUPAC4-[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
InChIInChI=1S/C26H24N4O2/c1-25(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,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyWMRAUOFSUBRLNQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.11
Rot. Bonds1

About 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-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 42645713) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 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-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 CID42645713
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-[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
InChIInChI=1S/C26H24N4O2/c1-25(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,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyWMRAUOFSUBRLNQ-UHFFFAOYSA-N
XLogP3.11
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-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-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 42645713) is 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-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-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.
What is the InChIKey of 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 WMRAUOFSUBRLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-25(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,7-8,11-12,15H2,1-2H3,(H,28,31).
What are the key properties of 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-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 424.50 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 42645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).