5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C27H24N6O — CID 70319863

IUPAC5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCN=C12
InChIInChI=1S/C27H24N6O/c1-31-26(34)23-24(29-22-10-6-3-7-11-22)33(30-25(23)32-17-16-28-27(31)32)18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,29H,16-18H2,1H3
InChIKeySUVCLVCXFMHKIC-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.60
Rot. Bonds5

About 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 70319863) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID70319863
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCN=C12
InChIInChI=1S/C27H24N6O/c1-31-26(34)23-24(29-22-10-6-3-7-11-22)33(30-25(23)32-17-16-28-27(31)32)18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,29H,16-18H2,1H3
InChIKeySUVCLVCXFMHKIC-UHFFFAOYSA-N
XLogP4.60
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 70319863) is 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCN=C12.
What is the InChIKey of 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is SUVCLVCXFMHKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-31-26(34)23-24(29-22-10-6-3-7-11-22)33(30-25(23)32-17-16-28-27(31)32)18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,29H,16-18H2,1H3.
What are the key properties of 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 448.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 70319863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).