(1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

C30H31ClN2O2 — CID 11496800

About (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 11496800) has the molecular formula C30H31ClN2O2 and a molecular weight of 487.04 g/mol. Its IUPAC name is (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 11496800
• Molecular Formula: C30H31ClN2O2
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.21
• IUPAC Name: (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1[C@@H]2CC[C@H]1CC(C)(O)C2
• InChI: InChI=1S/C30H31ClN2O2/c1-21-17-22(3-10-26-11-7-24(20-32-26)23-5-8-25(31)9-6-23)4-14-29(21)35-16-15-33-27-12-13-28(33)19-30(2,34)18-27/h4-9,11,14,17,20,27-28,34H,12-13,15-16,18-19H2,1-2H3/t27-,28+,30?
• InChIKey: LBSBDTADTNUYJV-SCPSXFHPSA-N
• XLogP: 5.87
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 11496800) is (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1[C@@H]2CC[C@H]1CC(C)(O)C2.

What is the InChIKey of (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is LBSBDTADTNUYJV-SCPSXFHPSA-N. The full InChI is InChI=1S/C30H31ClN2O2/c1-21-17-22(3-10-26-11-7-24(20-32-26)23-5-8-25(31)9-6-23)4-14-29(21)35-16-15-33-27-12-13-28(33)19-30(2,34)18-27/h4-9,11,14,17,20,27-28,34H,12-13,15-16,18-19H2,1-2H3/t27-,28+,30?.

What are the key properties of (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?

(1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 487.04 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 11496800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).