(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C22H29N3O3 — CID 98137285

About (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137285) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 98137285
• Molecular Formula: C22H29N3O3
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.22
• IUPAC Name: (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: C=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O
• InChI: InChI=1S/C22H29N3O3/c1-4-5-16-10-15(11-19(28-3)20(16)26)14-25-17-6-7-18(25)13-22(27,12-17)21-23-8-9-24(21)2/h4,8-11,17-18,26-27H,1,5-7,12-14H2,2-3H3/t17-,18-/m1/s1
• InChIKey: FKWKCAJMYRBWMT-QZTJIDSGSA-N
• XLogP: 2.88
• TPSA: 70.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98137285) is (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is C=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O.

What is the InChIKey of (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is FKWKCAJMYRBWMT-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-5-16-10-15(11-19(28-3)20(16)26)14-25-17-6-7-18(25)13-22(27,12-17)21-23-8-9-24(21)2/h4,8-11,17-18,26-27H,1,5-7,12-14H2,2-3H3/t17-,18-/m1/s1.

What are the key properties of (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?

(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 383.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).