1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride

C28H38ClN5O3 — CID 171699929

About 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride

1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride (PubChem CID 171699929) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride
• PubChem CID: 171699929
• Molecular Formula: C28H38ClN5O3
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.27
• IUPAC Name: 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride
• SMILES: COCCn1cnc2cc(C(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)ccc21.Cl
• InChI: InChI=1S/C28H37N5O3.ClH/c1-21(2)17-27(34)33-13-6-12-31(14-11-29-19-23-7-4-5-8-25(23)33)28(35)22-9-10-26-24(18-22)30-20-32(26)15-16-36-3;/h4-5,7-10,18,20-21,29H,6,11-17,19H2,1-3H3;1H
• InChIKey: HDOSUFJMKMERJZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride?

The IUPAC name of 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride (CID 171699929) is 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride.

What is the SMILES notation for 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride?

The canonical SMILES for 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride is COCCn1cnc2cc(C(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)ccc21.Cl.

What is the InChIKey of 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride?

The InChIKey is HDOSUFJMKMERJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3.ClH/c1-21(2)17-27(34)33-13-6-12-31(14-11-29-19-23-7-4-5-8-25(23)33)28(35)22-9-10-26-24(18-22)30-20-32(26)15-16-36-3;/h4-5,7-10,18,20-21,29H,6,11-17,19H2,1-3H3;1H.

What are the key properties of 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride?

1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 528.10 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 171699929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).