(12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C28H26N6O — CID 127026295

IUPAC(12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESC[C@H]1CN=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5ccccc5)cc4)c3Nc3ccccc3)N21
InChIInChI=1S/C28H26N6O/c1-19-17-29-28-32(2)27(35)24-25(30-23-11-7-4-8-12-23)33(31-26(24)34(19)28)18-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19,30H,17-18H2,1-2H3/t19-/m0/s1
InChIKeyVFCNKEMDWFEMIT-IBGZPJMESA-N
MW462.56 g/mol
LogP4.99
Rot. Bonds5

About (12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 127026295) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is (12S)-5-anilino-8,12-dimethyl-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 Name(12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID127026295
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name(12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESC[C@H]1CN=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5ccccc5)cc4)c3Nc3ccccc3)N21
InChIInChI=1S/C28H26N6O/c1-19-17-29-28-32(2)27(35)24-25(30-23-11-7-4-8-12-23)33(31-26(24)34(19)28)18-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19,30H,17-18H2,1-2H3/t19-/m0/s1
InChIKeyVFCNKEMDWFEMIT-IBGZPJMESA-N
XLogP4.99
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12S)-5-anilino-8,12-dimethyl-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 (12S)-5-anilino-8,12-dimethyl-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 (12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 127026295) is (12S)-5-anilino-8,12-dimethyl-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 (12S)-5-anilino-8,12-dimethyl-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 (12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is C[C@H]1CN=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5ccccc5)cc4)c3Nc3ccccc3)N21.
What is the InChIKey of (12S)-5-anilino-8,12-dimethyl-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 VFCNKEMDWFEMIT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26N6O/c1-19-17-29-28-32(2)27(35)24-25(30-23-11-7-4-8-12-23)33(31-26(24)34(19)28)18-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19,30H,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of (12S)-5-anilino-8,12-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(12S)-5-anilino-8,12-dimethyl-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 462.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-5-anilino-8,12-dimethyl-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 127026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).