1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone

C30H38ClN5O3 — CID 133073039

About 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone

1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone (PubChem CID 133073039) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
• PubChem CID: 133073039
• Molecular Formula: C30H38ClN5O3
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.27
• IUPAC Name: 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
• SMILES: COCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2ccnc2C(C)C)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C30H38ClN5O3/c1-23(2)30-32-12-15-35(30)21-28(37)34-17-16-33(19-24-8-5-4-6-9-24)13-7-14-36(29(38)22-39-3)27-18-26(31)11-10-25(27)20-34/h4-6,8-12,15,18,23H,7,13-14,16-17,19-22H2,1-3H3
• InChIKey: OIBVOKFLKDQQMF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?

The IUPAC name of 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone (CID 133073039) is 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone.

What is the SMILES notation for 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?

The canonical SMILES for 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone is COCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2ccnc2C(C)C)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?

The InChIKey is OIBVOKFLKDQQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c1-23(2)30-32-12-15-35(30)21-28(37)34-17-16-33(19-24-8-5-4-6-9-24)13-7-14-36(29(38)22-39-3)27-18-26(31)11-10-25(27)20-34/h4-6,8-12,15,18,23H,7,13-14,16-17,19-22H2,1-3H3.

What are the key properties of 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone?

1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone has a molecular weight of 552.12 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-2-(2-methoxyacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone is sourced from PubChem (CID 133073039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).