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

C31H31N5O — CID 11988836

IUPAC(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Cc1ccccc1
InChIInChI=1S/C31H31N5O/c1-21(2)26-20-35-29-28(30(37)34(3)31(35)32-26)27(18-22-10-6-4-7-11-22)36(33-29)19-23-14-16-25(17-15-23)24-12-8-5-9-13-24/h4-17,21,26H,18-20H2,1-3H3/t26-/m0/s1
InChIKeyKZBJZBLKWSLVOS-SANMLTNESA-N
MW489.62 g/mol
LogP5.48
Rot. Bonds6

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

(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 11988836) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID11988836
Molecular FormulaC31H31N5O
Molecular Weight489.62 g/mol
Exact Mass489.25
IUPAC Name(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Cc1ccccc1
InChIInChI=1S/C31H31N5O/c1-21(2)26-20-35-29-28(30(37)34(3)31(35)32-26)27(18-22-10-6-4-7-11-22)36(33-29)19-23-14-16-25(17-15-23)24-12-8-5-9-13-24/h4-17,21,26H,18-20H2,1-3H3/t26-/m0/s1
InChIKeyKZBJZBLKWSLVOS-SANMLTNESA-N
XLogP5.48
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-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-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 11988836) is (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-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-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Cc1ccccc1.
What is the InChIKey of (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is KZBJZBLKWSLVOS-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N5O/c1-21(2)26-20-35-29-28(30(37)34(3)31(35)32-26)27(18-22-10-6-4-7-11-22)36(33-29)19-23-14-16-25(17-15-23)24-12-8-5-9-13-24/h4-17,21,26H,18-20H2,1-3H3/t26-/m0/s1.
What are the key properties of (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 489.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 11988836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).