3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one

C26H25N3O — CID 135379616

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(=O)ccc3c3cc[nH]cc3n12
InChIInChI=1S/C26H25N3O/c1-15(2)18-6-5-7-19(16(3)4)25(18)24-14-28-26-22-12-17(30)8-9-20(22)21-10-11-27-13-23(21)29(24)26/h5-16,27H,1-4H3
InChIKeyRHNWXBMMLRPPFN-UHFFFAOYSA-N
MW395.51 g/mol
LogP6.24
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one

3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one (PubChem CID 135379616) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one
PubChem CID135379616
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(=O)ccc3c3cc[nH]cc3n12
InChIInChI=1S/C26H25N3O/c1-15(2)18-6-5-7-19(16(3)4)25(18)24-14-28-26-22-12-17(30)8-9-20(22)21-10-11-27-13-23(21)29(24)26/h5-16,27H,1-4H3
InChIKeyRHNWXBMMLRPPFN-UHFFFAOYSA-N
XLogP6.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one (CID 135379616) is 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one is CC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(=O)ccc3c3cc[nH]cc3n12.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one?
The InChIKey is RHNWXBMMLRPPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-15(2)18-6-5-7-19(16(3)4)25(18)24-14-28-26-22-12-17(30)8-9-20(22)21-10-11-27-13-23(21)29(24)26/h5-16,27H,1-4H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one?
3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one has a molecular weight of 395.51 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one is sourced from PubChem (CID 135379616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).