(11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

C31H29N5O — CID 10576937

IUPAC(11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C31H29N5O/c1-34-30(37)28-29(36-26-14-8-13-25(26)32-31(34)36)33-27(35(28)20-22-9-4-2-5-10-22)19-21-15-17-24(18-16-21)23-11-6-3-7-12-23/h2-7,9-12,15-18,25-26H,8,13-14,19-20H2,1H3/t25-,26+/m1/s1
InChIKeyWITNHWMYHWWIIQ-FTJBHMTQSA-N
MW487.61 g/mol
LogP5.37
Rot. Bonds5

About (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

(11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10576937) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10576937
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name(11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C31H29N5O/c1-34-30(37)28-29(36-26-14-8-13-25(26)32-31(34)36)33-27(35(28)20-22-9-4-2-5-10-22)19-21-15-17-24(18-16-21)23-11-6-3-7-12-23/h2-7,9-12,15-18,25-26H,8,13-14,19-20H2,1H3/t25-,26+/m1/s1
InChIKeyWITNHWMYHWWIIQ-FTJBHMTQSA-N
XLogP5.37
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The IUPAC name of (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10576937) is (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is WITNHWMYHWWIIQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H29N5O/c1-34-30(37)28-29(36-26-14-8-13-25(26)32-31(34)36)33-27(35(28)20-22-9-4-2-5-10-22)19-21-15-17-24(18-16-21)23-11-6-3-7-12-23/h2-7,9-12,15-18,25-26H,8,13-14,19-20H2,1H3/t25-,26+/m1/s1.
What are the key properties of (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one has a molecular weight of 487.61 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 10576937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).