(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C22H29N3 — CID 72892585

About (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72892585) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

• Compound Name: (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• PubChem CID: 72892585
• Molecular Formula: C22H29N3
• Molecular Weight: 335.50 g/mol
• Exact Mass: 335.24
• IUPAC Name: (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• SMILES: CCc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)nc1
• InChI: InChI=1S/C22H29N3/c1-2-18-8-10-21(23-12-18)16-25-15-20-9-11-22(25)17-24(14-20)13-19-6-4-3-5-7-19/h3-8,10,12,20,22H,2,9,11,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: QPSHOFJDTURCMK-RBBKRZOGSA-N
• XLogP: 3.74
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

The IUPAC name of (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 72892585) is (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

What is the SMILES notation for (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

The canonical SMILES for (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CCc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)nc1.

What is the InChIKey of (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

The InChIKey is QPSHOFJDTURCMK-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H29N3/c1-2-18-8-10-21(23-12-18)16-25-15-20-9-11-22(25)17-24(14-20)13-19-6-4-3-5-7-19/h3-8,10,12,20,22H,2,9,11,13-17H2,1H3/t20-,22+/m0/s1.

What are the key properties of (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?

(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 335.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72892585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).