3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C22H25N5O3 — CID 170085058

About 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170085058) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170085058
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1C2CC1CN(CC#Cc1cccc3c1n(C)c(=O)n3C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C22H25N5O3/c1-24-15-11-16(24)13-26(12-15)10-4-6-14-5-3-7-17-20(14)25(2)22(30)27(17)18-8-9-19(28)23-21(18)29/h3,5,7,15-16,18H,8-13H2,1-2H3,(H,23,28,29)
• InChIKey: SJCGEPLXKKAMQA-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 79.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170085058) is 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1C2CC1CN(CC#Cc1cccc3c1n(C)c(=O)n3C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is SJCGEPLXKKAMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-24-15-11-16(24)13-26(12-15)10-4-6-14-5-3-7-17-20(14)25(2)22(30)27(17)18-8-9-19(28)23-21(18)29/h3,5,7,15-16,18H,8-13H2,1-2H3,(H,23,28,29).

What are the key properties of 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 407.47 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170085058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).