(3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C23H31N5O3 — CID 44716092

About (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716092) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 44716092
• Molecular Formula: C23H31N5O3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.24
• IUPAC Name: (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: CC(C)(C)c1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)NCc2ccc3c(c2)OCO3)nn1
• InChI: InChI=1S/C23H31N5O3/c1-23(2,3)21-13-28(26-25-21)11-17-9-16-6-7-27(17)12-18(16)22(29)24-10-15-4-5-19-20(8-15)31-14-30-19/h4-5,8,13,16-18H,6-7,9-12,14H2,1-3H3,(H,24,29)/t16?,17-,18+/m1/s1
• InChIKey: MIXPHDZKQNEHJJ-RWZMTBSZSA-N
• XLogP: 2.33
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716092) is (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(C)(C)c1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)NCc2ccc3c(c2)OCO3)nn1.

What is the InChIKey of (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is MIXPHDZKQNEHJJ-RWZMTBSZSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,3)21-13-28(26-25-21)11-17-9-16-6-7-27(17)12-18(16)22(29)24-10-15-4-5-19-20(8-15)31-14-30-19/h4-5,8,13,16-18H,6-7,9-12,14H2,1-3H3,(H,24,29)/t16?,17-,18+/m1/s1.

What are the key properties of (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).