5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one

C21H24N4O2 — CID 70711821

About 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one

5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one (PubChem CID 70711821) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one.

Molecular Properties

• Compound Name: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one
• PubChem CID: 70711821
• Molecular Formula: C21H24N4O2
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.19
• IUPAC Name: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one
• SMILES: O=C(c1c[nH]c(=O)cn1)N1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2
• InChI: InChI=1S/C21H24N4O2/c26-20-10-22-19(9-23-20)21(27)25-12-14-5-6-17(25)13-24(11-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,9-10,14,17-18H,5-8,11-13H2,(H,23,26)/t14-,17+/m0/s1
• InChIKey: WXROZTUUSMXXPX-WMLDXEAASA-N
• XLogP: 1.47
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one?

The IUPAC name of 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one (CID 70711821) is 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one.

What is the SMILES notation for 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one?

The canonical SMILES for 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one is O=C(c1c[nH]c(=O)cn1)N1C[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2.

What is the InChIKey of 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one?

The InChIKey is WXROZTUUSMXXPX-WMLDXEAASA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20-10-22-19(9-23-20)21(27)25-12-14-5-6-17(25)13-24(11-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,9-10,14,17-18H,5-8,11-13H2,(H,23,26)/t14-,17+/m0/s1.

What are the key properties of 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one?

5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one has a molecular weight of 364.45 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazin-2-one is sourced from PubChem (CID 70711821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).