1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C28H36ClN5O2 — CID 133068778

About 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133068778) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133068778
• Molecular Formula: C28H36ClN5O2
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.26
• IUPAC Name: 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(C(=O)CCc2nc3cc(Cl)ccc3n2C)CCNCc2ccccc21
• InChI: InChI=1S/C28H36ClN5O2/c1-20(2)17-28(36)34-15-6-14-33(16-13-30-19-21-7-4-5-8-24(21)34)27(35)12-11-26-31-23-18-22(29)9-10-25(23)32(26)3/h4-5,7-10,18,20,30H,6,11-17,19H2,1-3H3
• InChIKey: MYLRCHYQSNJQGS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 133068778) is 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(C(=O)CCc2nc3cc(Cl)ccc3n2C)CCNCc2ccccc21.

What is the InChIKey of 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is MYLRCHYQSNJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2/c1-20(2)17-28(36)34-15-6-14-33(16-13-30-19-21-7-4-5-8-24(21)34)27(35)12-11-26-31-23-18-22(29)9-10-25(23)32(26)3/h4-5,7-10,18,20,30H,6,11-17,19H2,1-3H3.

What are the key properties of 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 510.08 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133068778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).