(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C18H29N5O — CID 44716050

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

(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716050) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 44716050
• Molecular Formula: C18H29N5O
• Molecular Weight: 331.46 g/mol
• Exact Mass: 331.24
• IUPAC Name: (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: CCCCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)NC2CC2)nn1
• InChI: InChI=1S/C18H29N5O/c1-2-3-4-15-10-23(21-20-15)11-16-9-13-7-8-22(16)12-17(13)18(24)19-14-5-6-14/h10,13-14,16-17H,2-9,11-12H2,1H3,(H,19,24)/t13?,16-,17+/m1/s1
• InChIKey: RPVCGEQIMSTRTM-IIZJFRANSA-N
• XLogP: 1.61
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.46
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716050) is (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

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

The canonical SMILES for (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CCCCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)NC2CC2)nn1.

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

The InChIKey is RPVCGEQIMSTRTM-IIZJFRANSA-N. The full InChI is InChI=1S/C18H29N5O/c1-2-3-4-15-10-23(21-20-15)11-16-9-13-7-8-22(16)12-17(13)18(24)19-14-5-6-14/h10,13-14,16-17H,2-9,11-12H2,1H3,(H,19,24)/t13?,16-,17+/m1/s1.

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

(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).