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

C34H41ClN4O3 — CID 133070024

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

1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 133070024) has the molecular formula C34H41ClN4O3 and a molecular weight of 589.18 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-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-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• PubChem CID: 133070024
• Molecular Formula: C34H41ClN4O3
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.29
• IUPAC Name: 1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• SMILES: CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3cc(Cl)ccc3C2)cc1N1CCCC1
• InChI: InChI=1S/C34H41ClN4O3/c1-3-42-33-15-13-28(22-32(33)37-17-7-8-18-37)34(41)38-21-20-36(24-27-10-5-4-6-11-27)16-9-19-39(26(2)40)31-23-30(35)14-12-29(31)25-38/h4-6,10-15,22-23H,3,7-9,16-21,24-25H2,1-2H3
• InChIKey: QUVAUADOCRFXRH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-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-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 133070024) is 1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-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-14-chloro-9-(4-ethoxy-3-pyrrolidin-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-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3cc(Cl)ccc3C2)cc1N1CCCC1.

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

The InChIKey is QUVAUADOCRFXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O3/c1-3-42-33-15-13-28(22-32(33)37-17-7-8-18-37)34(41)38-21-20-36(24-27-10-5-4-6-11-27)16-9-19-39(26(2)40)31-23-30(35)14-12-29(31)25-38/h4-6,10-15,22-23H,3,7-9,16-21,24-25H2,1-2H3.

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

1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 589.18 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133070024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).