(11R)-5-anilino-11-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C34H30N6O — CID 127026293

IUPAC(11R)-5-anilino-11-benzyl-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)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C34H30N6O/c1-38-33(41)30-31(35-28-15-9-4-10-16-28)40(22-25-17-19-27(20-18-25)26-13-7-3-8-14-26)37-32(30)39-23-29(36-34(38)39)21-24-11-5-2-6-12-24/h2-20,29,35H,21-23H2,1H3/t29-/m1/s1
InChIKeyUNHAYWZZBSIFFY-GDLZYMKVSA-N
MW538.66 g/mol
LogP6.21
Rot. Bonds7

About (11R)-5-anilino-11-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11R)-5-anilino-11-benzyl-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 127026293) has the molecular formula C34H30N6O and a molecular weight of 538.66 g/mol. Its IUPAC name is (11R)-5-anilino-11-benzyl-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 Name(11R)-5-anilino-11-benzyl-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 CID127026293
Molecular FormulaC34H30N6O
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC Name(11R)-5-anilino-11-benzyl-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)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C34H30N6O/c1-38-33(41)30-31(35-28-15-9-4-10-16-28)40(22-25-17-19-27(20-18-25)26-13-7-3-8-14-26)37-32(30)39-23-29(36-34(38)39)21-24-11-5-2-6-12-24/h2-20,29,35H,21-23H2,1H3/t29-/m1/s1
InChIKeyUNHAYWZZBSIFFY-GDLZYMKVSA-N
XLogP6.21
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-5-anilino-11-benzyl-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 (11R)-5-anilino-11-benzyl-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 (11R)-5-anilino-11-benzyl-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 127026293) is (11R)-5-anilino-11-benzyl-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 (11R)-5-anilino-11-benzyl-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 (11R)-5-anilino-11-benzyl-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)N2C[C@@H](Cc3ccccc3)N=C12.
What is the InChIKey of (11R)-5-anilino-11-benzyl-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 UNHAYWZZBSIFFY-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H30N6O/c1-38-33(41)30-31(35-28-15-9-4-10-16-28)40(22-25-17-19-27(20-18-25)26-13-7-3-8-14-26)37-32(30)39-23-29(36-34(38)39)21-24-11-5-2-6-12-24/h2-20,29,35H,21-23H2,1H3/t29-/m1/s1.
What are the key properties of (11R)-5-anilino-11-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11R)-5-anilino-11-benzyl-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 538.66 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-anilino-11-benzyl-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 127026293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).