5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one

C30H30N6O — CID 11988968

IUPAC5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CC(C)(C)CN=C12
InChIInChI=1S/C30H30N6O/c1-30(2)19-31-29-34(3)28(37)25-26(32-24-12-8-5-9-13-24)36(33-27(25)35(29)20-30)18-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,32H,18-20H2,1-3H3
InChIKeyMNXHQSSGIULDQB-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.63
Rot. Bonds5

About 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one

5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one (PubChem CID 11988968) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
PubChem CID11988968
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CC(C)(C)CN=C12
InChIInChI=1S/C30H30N6O/c1-30(2)19-31-29-34(3)28(37)25-26(32-24-12-8-5-9-13-24)36(33-27(25)35(29)20-30)18-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,32H,18-20H2,1-3H3
InChIKeyMNXHQSSGIULDQB-UHFFFAOYSA-N
XLogP5.63
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
The IUPAC name of 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one (CID 11988968) is 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one.
What is the SMILES notation for 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
The canonical SMILES for 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CC(C)(C)CN=C12.
What is the InChIKey of 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
The InChIKey is MNXHQSSGIULDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-30(2)19-31-29-34(3)28(37)25-26(32-24-12-8-5-9-13-24)36(33-27(25)35(29)20-30)18-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,32H,18-20H2,1-3H3.
What are the key properties of 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one has a molecular weight of 490.61 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one is sourced from PubChem (CID 11988968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).