(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C22H27N3O2 — CID 133125844

About (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133125844) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

• Compound Name: (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• PubChem CID: 133125844
• Molecular Formula: C22H27N3O2
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.21
• IUPAC Name: (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• SMILES: c1cc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccc4c(c2)OCCO4)C3)ccn1
• InChI: InChI=1S/C22H27N3O2/c1-3-20-16-24(12-17-5-7-23-8-6-17)13-19(1)15-25(20)14-18-2-4-21-22(11-18)27-10-9-26-21/h2,4-8,11,19-20H,1,3,9-10,12-16H2/t19-,20+/m1/s1
• InChIKey: CEFMONKVOVWDPL-UXHICEINSA-N
• XLogP: 2.95
• TPSA: 37.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The IUPAC name of (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 133125844) is (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

What is the SMILES notation for (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The canonical SMILES for (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is c1cc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccc4c(c2)OCCO4)C3)ccn1.

What is the InChIKey of (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The InChIKey is CEFMONKVOVWDPL-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-20-16-24(12-17-5-7-23-8-6-17)13-19(1)15-25(20)14-18-2-4-21-22(11-18)27-10-9-26-21/h2,4-8,11,19-20H,1,3,9-10,12-16H2/t19-,20+/m1/s1.

What are the key properties of (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 365.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133125844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).