(2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide

C32H44N6O3 — CID 127048983

About (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide

(2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide (PubChem CID 127048983) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide
• PubChem CID: 127048983
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn([C@H](C(=O)N(CC)CC)C(C)C)nn1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C32H44N6O3/c1-7-22-18-37-15-13-23(22)16-29(37)31(26-12-14-33-28-11-10-25(40-6)17-27(26)28)41-20-24-19-38(35-34-24)30(21(4)5)32(39)36(8-2)9-3/h7,10-12,14,17,19,21-23,29-31H,1,8-9,13,15-16,18,20H2,2-6H3/t22-,23-,29+,30-,31+/m0/s1
• InChIKey: ZATFRZNKJFWJBX-AZNYARLTSA-N
• XLogP: 5.05
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide?

The IUPAC name of (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide (CID 127048983) is (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide?

The canonical SMILES for (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn([C@H](C(=O)N(CC)CC)C(C)C)nn1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide?

The InChIKey is ZATFRZNKJFWJBX-AZNYARLTSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-7-22-18-37-15-13-23(22)16-29(37)31(26-12-14-33-28-11-10-25(40-6)17-27(26)28)41-20-24-19-38(35-34-24)30(21(4)5)32(39)36(8-2)9-3/h7,10-12,14,17,19,21-23,29-31H,1,8-9,13,15-16,18,20H2,2-6H3/t22-,23-,29+,30-,31+/m0/s1.

What are the key properties of (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide?

(2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide has a molecular weight of 560.74 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]triazol-1-yl]-N,N-diethyl-3-methylbutanamide is sourced from PubChem (CID 127048983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).