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

C28H26N6O2 — CID 59548042

IUPAC(11S)-5-anilino-11-(hydroxymethyl)-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](CO)N=C12
InChIInChI=1S/C28H26N6O2/c1-32-27(36)24-25(29-22-10-6-3-7-11-22)34(31-26(24)33-17-23(18-35)30-28(32)33)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,23,29,35H,16-18H2,1H3/t23-/m0/s1
InChIKeyBIFVFYNVUIMYOI-QHCPKHFHSA-N
MW478.56 g/mol
LogP3.96
Rot. Bonds6

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

(11S)-5-anilino-11-(hydroxymethyl)-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 59548042) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is (11S)-5-anilino-11-(hydroxymethyl)-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(11S)-5-anilino-11-(hydroxymethyl)-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 CID59548042
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name(11S)-5-anilino-11-(hydroxymethyl)-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](CO)N=C12
InChIInChI=1S/C28H26N6O2/c1-32-27(36)24-25(29-22-10-6-3-7-11-22)34(31-26(24)33-17-23(18-35)30-28(32)33)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,23,29,35H,16-18H2,1H3/t23-/m0/s1
InChIKeyBIFVFYNVUIMYOI-QHCPKHFHSA-N
XLogP3.96
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S)-5-anilino-11-(hydroxymethyl)-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 (11S)-5-anilino-11-(hydroxymethyl)-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 (11S)-5-anilino-11-(hydroxymethyl)-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 59548042) is (11S)-5-anilino-11-(hydroxymethyl)-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 (11S)-5-anilino-11-(hydroxymethyl)-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 (11S)-5-anilino-11-(hydroxymethyl)-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](CO)N=C12.
What is the InChIKey of (11S)-5-anilino-11-(hydroxymethyl)-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 BIFVFYNVUIMYOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-32-27(36)24-25(29-22-10-6-3-7-11-22)34(31-26(24)33-17-23(18-35)30-28(32)33)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15,23,29,35H,16-18H2,1H3/t23-/m0/s1.
What are the key properties of (11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11S)-5-anilino-11-(hydroxymethyl)-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 478.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-anilino-11-(hydroxymethyl)-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 59548042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).