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

C26H28N4O2 — CID 42645714

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
SMILESCC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C26H28N4O2/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,7-12,15H2,1-2H3,(H,28,31)
InChIKeyBWHMENOZYXTRKW-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.69
Rot. Bonds4

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-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 (PubChem CID 42645714) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 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.

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
PubChem CID42645714
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
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
SMILESCC(C)(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C26H28N4O2/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,7-12,15H2,1-2H3,(H,28,31)
InChIKeyBWHMENOZYXTRKW-UHFFFAOYSA-N
XLogP3.69
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 42645714) 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.
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?
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 is 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?
The InChIKey is BWHMENOZYXTRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/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,7-12,15H2,1-2H3,(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-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 has a molecular weight of 428.54 g/mol, XLogP of 3.69, 4 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-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 is sourced from PubChem (CID 42645714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).