(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

C26H34N2O2 — CID 98064064

About (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064064) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

• Compound Name: (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
• PubChem CID: 98064064
• Molecular Formula: C26H34N2O2
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.26
• IUPAC Name: (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
• SMILES: CCOc1cc2c(cc1CN1C[C@@H]3CCC[C@@H](C1)C3(O)c1ncccc1C)CCC2
• InChI: InChI=1S/C26H34N2O2/c1-3-30-24-14-20-9-4-8-19(20)13-21(24)15-28-16-22-10-5-11-23(17-28)26(22,29)25-18(2)7-6-12-27-25/h6-7,12-14,22-23,29H,3-5,8-11,15-17H2,1-2H3/t22-,23-/m0/s1
• InChIKey: ZBNJQEGLWJJURY-GOTSBHOMSA-N
• XLogP: 4.40
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?

The IUPAC name of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064064) is (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.

What is the SMILES notation for (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?

The canonical SMILES for (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is CCOc1cc2c(cc1CN1C[C@@H]3CCC[C@@H](C1)C3(O)c1ncccc1C)CCC2.

What is the InChIKey of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?

The InChIKey is ZBNJQEGLWJJURY-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-30-24-14-20-9-4-8-19(20)13-21(24)15-28-16-22-10-5-11-23(17-28)26(22,29)25-18(2)7-6-12-27-25/h6-7,12-14,22-23,29H,3-5,8-11,15-17H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?

(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 406.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).