6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C21H24ClN3O2 — CID 156603154

About 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 156603154) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

• Compound Name: 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• PubChem CID: 156603154
• Molecular Formula: C21H24ClN3O2
• Molecular Weight: 385.90 g/mol
• Exact Mass: 385.16
• IUPAC Name: 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• SMILES: Clc1cc2c(cc1CN1CC3CCC1CN(Cc1cccnc1)C3)OCO2
• InChI: InChI=1S/C21H24ClN3O2/c22-19-7-21-20(26-14-27-21)6-17(19)12-25-11-16-3-4-18(25)13-24(10-16)9-15-2-1-5-23-8-15/h1-2,5-8,16,18H,3-4,9-14H2
• InChIKey: RFUPZXIASBIMFF-UHFFFAOYSA-N
• XLogP: 3.56
• 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	385.90
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The IUPAC name of 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 156603154) is 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

What is the SMILES notation for 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The canonical SMILES for 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is Clc1cc2c(cc1CN1CC3CCC1CN(Cc1cccnc1)C3)OCO2.

What is the InChIKey of 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The InChIKey is RFUPZXIASBIMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-19-7-21-20(26-14-27-21)6-17(19)12-25-11-16-3-4-18(25)13-24(10-16)9-15-2-1-5-23-8-15/h1-2,5-8,16,18H,3-4,9-14H2.

What are the key properties of 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 385.90 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 156603154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).