1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

C34H41ClN4O2 — CID 133072768

About 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 133072768) has the molecular formula C34H41ClN4O2 and a molecular weight of 573.18 g/mol. Its IUPAC name is 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• PubChem CID: 133072768
• Molecular Formula: C34H41ClN4O2
• Molecular Weight: 573.18 g/mol
• Exact Mass: 572.29
• IUPAC Name: 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(C)c(N3CCCCC3)c2)Cc2cc(Cl)ccc21
• InChI: InChI=1S/C34H41ClN4O2/c1-26-12-13-29(23-33(26)37-17-7-4-8-18-37)34(41)38-21-20-36(24-28-10-5-3-6-11-28)16-9-19-39(27(2)40)32-15-14-31(35)22-30(32)25-38/h3,5-6,10-15,22-23H,4,7-9,16-21,24-25H2,1-2H3
• InChIKey: HZXKRWSASJQQMZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.18
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 133072768) is 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(C)c(N3CCCCC3)c2)Cc2cc(Cl)ccc21.

What is the InChIKey of 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The InChIKey is HZXKRWSASJQQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O2/c1-26-12-13-29(23-33(26)37-17-7-4-8-18-37)34(41)38-21-20-36(24-28-10-5-3-6-11-28)16-9-19-39(27(2)40)32-15-14-31(35)22-30(32)25-38/h3,5-6,10-15,22-23H,4,7-9,16-21,24-25H2,1-2H3.

What are the key properties of 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 573.18 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133072768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).