6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one

C21H26N4O3 — CID 72933172

About 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one

6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one (PubChem CID 72933172) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
• PubChem CID: 72933172
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
• SMILES: COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(=O)n(C)n2)C3)cc1
• InChI: InChI=1S/C21H26N4O3/c1-23-20(26)10-9-19(22-23)21(27)25-13-16-3-6-17(25)14-24(12-16)11-15-4-7-18(28-2)8-5-15/h4-5,7-10,16-17H,3,6,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LKDJCLKBOZHDQH-DLBZAZTESA-N
• XLogP: 1.53
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one?

The IUPAC name of 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one (CID 72933172) is 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one.

What is the SMILES notation for 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one?

The canonical SMILES for 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(=O)n(C)n2)C3)cc1.

What is the InChIKey of 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one?

The InChIKey is LKDJCLKBOZHDQH-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23-20(26)10-9-19(22-23)21(27)25-13-16-3-6-17(25)14-24(12-16)11-15-4-7-18(28-2)8-5-15/h4-5,7-10,16-17H,3,6,11-14H2,1-2H3/t16-,17+/m0/s1.

What are the key properties of 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one?

6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 382.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 72933172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).