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

C32H44N8O3 — CID 166621626

About (1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166621626) has the molecular formula C32H44N8O3 and a molecular weight of 588.76 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166621626
• Molecular Formula: C32H44N8O3
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.35
• IUPAC Name: (1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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)CCn1nc(C)c(C)c1C)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C32H44N8O3/c1-22-23(2)35-39(24(22)3)18-15-29(41)37-16-10-14-30(42)38-17-9-8-13-28(38)32(43)34-27(21-26-11-6-5-7-12-26)31-33-25(4)36-40(31)20-19-37/h5-7,11-12,27-28H,8-10,13-21H2,1-4H3,(H,34,43)/t27-,28+/m1/s1
• InChIKey: WFNMMMILSIOWMU-IZLXSDGUSA-N
• XLogP: 3.20
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166621626) is (1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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)CCn1nc(C)c(C)c1C)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

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

The InChIKey is WFNMMMILSIOWMU-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H44N8O3/c1-22-23(2)35-39(24(22)3)18-15-29(41)37-16-10-14-30(42)38-17-9-8-13-28(38)32(43)34-27(21-26-11-6-5-7-12-26)31-33-25(4)36-40(31)20-19-37/h5-7,11-12,27-28H,8-10,13-21H2,1-4H3,(H,34,43)/t27-,28+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-7-methyl-12-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 588.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 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-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166621626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).