9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

C23H27N5O2 — CID 46967613

About 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 46967613) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

• Compound Name: 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
• PubChem CID: 46967613
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
• SMILES: Cn1ccnc1C1(O)C2CCCC1CN(Cc1cccc(Oc3ncccn3)c1)C2
• InChI: InChI=1S/C23H27N5O2/c1-27-12-11-24-21(27)23(29)18-6-3-7-19(23)16-28(15-18)14-17-5-2-8-20(13-17)30-22-25-9-4-10-26-22/h2,4-5,8-13,18-19,29H,3,6-7,14-16H2,1H3
• InChIKey: PATIITISNHWANJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?

The IUPAC name of 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 46967613) is 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

What is the SMILES notation for 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?

The canonical SMILES for 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is Cn1ccnc1C1(O)C2CCCC1CN(Cc1cccc(Oc3ncccn3)c1)C2.

What is the InChIKey of 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?

The InChIKey is PATIITISNHWANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-27-12-11-24-21(27)23(29)18-6-3-7-19(23)16-28(15-18)14-17-5-2-8-20(13-17)30-22-25-9-4-10-26-22/h2,4-5,8-13,18-19,29H,3,6-7,14-16H2,1H3.

What are the key properties of 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?

9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 405.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 46967613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).