(1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C33H38N8O4 — CID 166619353

About (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166619353) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

• Compound Name: (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166619353
• Molecular Formula: C33H38N8O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.30
• IUPAC Name: (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C33H38N8O4/c1-23-34-31-26(21-24-11-4-2-5-12-24)35-32(44)28-15-8-9-18-39(28)29(42)16-10-17-38(19-20-40(31)36-23)33(45)27-22-30(43)41(37-27)25-13-6-3-7-14-25/h2-7,11-14,22,26,28,37H,8-10,15-21H2,1H3,(H,35,44)/t26-,28+/m1/s1
• InChIKey: JMZGEBRTLFGSKP-IAPPQJPRSA-N
• XLogP: 2.78
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166619353) is (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

What is the SMILES notation for (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The canonical SMILES for (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is Cc1nc2n(n1)CCN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The InChIKey is JMZGEBRTLFGSKP-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-23-34-31-26(21-24-11-4-2-5-12-24)35-32(44)28-15-8-9-18-39(28)29(42)16-10-17-38(19-20-40(31)36-23)33(45)27-22-30(43)41(37-27)25-13-6-3-7-14-25/h2-7,11-14,22,26,28,37H,8-10,15-21H2,1H3,(H,35,44)/t26-,28+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

(1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 610.72 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-7-methyl-12-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166619353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).