(11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C32H33N7O — CID 163959409

About (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 163959409) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 163959409
• Molecular Formula: C32H33N7O
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.27
• IUPAC Name: (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CCN(c1ccccc1)c1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
• InChI: InChI=1S/C32H33N7O/c1-4-37(24-9-6-5-7-10-24)30-28-29(39-27-12-8-11-26(27)34-32(39)36(3)31(28)40)35-38(30)20-22-14-16-23(17-15-22)25-18-13-21(2)19-33-25/h5-7,9-10,13-19,26-27H,4,8,11-12,20H2,1-3H3/t26-,27+/m1/s1
• InChIKey: SGFCWDAYAUGNEA-SXOMAYOGSA-N
• XLogP: 5.64
• TPSA: 69.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 163959409) is (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CCN(c1ccccc1)c1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O.

What is the InChIKey of (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is SGFCWDAYAUGNEA-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H33N7O/c1-4-37(24-9-6-5-7-10-24)30-28-29(39-27-12-8-11-26(27)34-32(39)36(3)31(28)40)35-38(30)20-22-14-16-23(17-15-22)25-18-13-21(2)19-33-25/h5-7,9-10,13-19,26-27H,4,8,11-12,20H2,1-3H3/t26-,27+/m1/s1.

What are the key properties of (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

(11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 531.66 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 163959409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).