[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate

C29H35N3O3 — CID 102377969

About [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate

[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 102377969) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
• PubChem CID: 102377969
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)N[C@H](C)c1ccccc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C29H35N3O3/c1-4-20-18-32-15-13-22(20)16-27(32)28(35-29(33)31-19(2)21-8-6-5-7-9-21)24-12-14-30-26-11-10-23(34-3)17-25(24)26/h5-12,14,17,19-20,22,27-28H,4,13,15-16,18H2,1-3H3,(H,31,33)/t19-,20+,22+,27+,28-/m1/s1
• InChIKey: GNCJBADXGOIRNZ-MKAGXBMRSA-N
• XLogP: 5.89
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?

The IUPAC name of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate (CID 102377969) is [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate.

What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?

The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)N[C@H](C)c1ccccc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?

The InChIKey is GNCJBADXGOIRNZ-MKAGXBMRSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-4-20-18-32-15-13-22(20)16-27(32)28(35-29(33)31-19(2)21-8-6-5-7-9-21)24-12-14-30-26-11-10-23(34-3)17-25(24)26/h5-12,14,17,19-20,22,27-28H,4,13,15-16,18H2,1-3H3,(H,31,33)/t19-,20+,22+,27+,28-/m1/s1.

What are the key properties of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?

[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 473.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 102377969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).