2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

C21H29N3O2 — CID 125037325

About 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 125037325) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
• PubChem CID: 125037325
• Molecular Formula: C21H29N3O2
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.23
• IUPAC Name: 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
• SMILES: Cc1ccc(=O)n(CC2(O)C[C@H]3CC[C@@H](C2)N3C[C@H]2C[C@H]3C=C[C@H]2C3)n1
• InChI: InChI=1S/C21H29N3O2/c1-14-2-7-20(25)24(22-14)13-21(26)10-18-5-6-19(11-21)23(18)12-17-9-15-3-4-16(17)8-15/h2-4,7,15-19,26H,5-6,8-13H2,1H3/t15-,16-,17+,18-,19+,21?/m0/s1
• InChIKey: VXOZUBGEFHHEOQ-PCMGUQPKSA-N
• XLogP: 2.12
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?

The IUPAC name of 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (CID 125037325) is 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.

What is the SMILES notation for 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?

The canonical SMILES for 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC2(O)C[C@H]3CC[C@@H](C2)N3C[C@H]2C[C@H]3C=C[C@H]2C3)n1.

What is the InChIKey of 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?

The InChIKey is VXOZUBGEFHHEOQ-PCMGUQPKSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-2-7-20(25)24(22-14)13-21(26)10-18-5-6-19(11-21)23(18)12-17-9-15-3-4-16(17)8-15/h2-4,7,15-19,26H,5-6,8-13H2,1H3/t15-,16-,17+,18-,19+,21?/m0/s1.

What are the key properties of 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?

2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 355.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,5R)-8-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 125037325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).