(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

IUPAC(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
SMILESC=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O
InChIInChI=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
InChIKeyFKWKCAJMYRBWMT-QZTJIDSGSA-N
MW383.49 g/mol
LogP2.88
Rot. Bonds6

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 CID98137285
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
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
SMILESC=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O
InChIInChI=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
InChIKeyFKWKCAJMYRBWMT-QZTJIDSGSA-N
XLogP2.88
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).