[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

C31H42N2O4 — CID 175822269

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175822269) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 175822269
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
• SMILES: CCOc1cc2c(cc1-c1ccc(OCC(C)C)cc1)CC(C)(C)[C@H]2NC(=O)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C31H42N2O4/c1-6-35-27-16-26-23(15-25(27)21-7-9-24(10-8-21)36-19-20(2)3)17-31(4,5)29(26)32-30(34)37-28-18-33-13-11-22(28)12-14-33/h7-10,15-16,20,22,28-29H,6,11-14,17-19H2,1-5H3,(H,32,34)/t28-,29-/m0/s1
• InChIKey: IRHRYAGDXVDLCI-VMPREFPWSA-N
• XLogP: 6.23
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (CID 175822269) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is CCOc1cc2c(cc1-c1ccc(OCC(C)C)cc1)CC(C)(C)[C@H]2NC(=O)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is IRHRYAGDXVDLCI-VMPREFPWSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-6-35-27-16-26-23(15-25(27)21-7-9-24(10-8-21)36-19-20(2)3)17-31(4,5)29(26)32-30(34)37-28-18-33-13-11-22(28)12-14-33/h7-10,15-16,20,22,28-29H,6,11-14,17-19H2,1-5H3,(H,32,34)/t28-,29-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 506.69 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175822269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).