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

C33H42N6O6 — CID 166621324

About (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-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-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166621324) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-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-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166621324
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: COc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@H]3C(=O)N[C@H](Cc3ccccc3)c3nc(C)nn3CC2)c(OC)c1OC
• InChI: InChI=1S/C33H42N6O6/c1-22-34-31-25(21-23-11-6-5-7-12-23)35-32(41)26-13-8-9-18-38(26)28(40)14-10-17-37(19-20-39(31)36-22)33(42)24-15-16-27(43-2)30(45-4)29(24)44-3/h5-7,11-12,15-16,25-26H,8-10,13-14,17-21H2,1-4H3,(H,35,41)/t25-,26+/m1/s1
• InChIKey: IHYVERODBSWMNM-FTJBHMTQSA-N
• XLogP: 3.33
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-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-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166621324) is (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-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-(2,3,4-trimethoxybenzoyl)-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-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is COc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@H]3C(=O)N[C@H](Cc3ccccc3)c3nc(C)nn3CC2)c(OC)c1OC.

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

The InChIKey is IHYVERODBSWMNM-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-22-34-31-25(21-23-11-6-5-7-12-23)35-32(41)26-13-8-9-18-38(26)28(40)14-10-17-37(19-20-39(31)36-22)33(42)24-15-16-27(43-2)30(45-4)29(24)44-3/h5-7,11-12,15-16,25-26H,8-10,13-14,17-21H2,1-4H3,(H,35,41)/t25-,26+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-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-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 618.74 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-7-methyl-12-(2,3,4-trimethoxybenzoyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166621324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).