[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate

C₃₁H₄₂N₂O₂ — CID 175766953

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766953) has the molecular formula C₃₁H₄₂N₂O₂ and a molecular weight of 474.69 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 175766953
• Molecular Formula: C₃₁H₄₂N₂O₂
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate
• SMILES: CCC1(CC)Cc2cc(-c3ccc(CC(C)C)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C31H42N2O2/c1-5-31(6-2)19-26-18-25(23-9-7-22(8-10-23)17-21(3)4)11-12-27(26)29(31)32-30(34)35-28-20-33-15-13-24(28)14-16-33/h7-12,18,21,24,28-29H,5-6,13-17,19-20H2,1-4H3,(H,32,34)/t28-,29?/m0/s1
• InChIKey: XCIIKCKKBPLGQC-XLTVJXRZSA-N
• XLogP: 6.78
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate (CID 175766953) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate is CCC1(CC)Cc2cc(-c3ccc(CC(C)C)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.

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

The InChIKey is XCIIKCKKBPLGQC-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-5-31(6-2)19-26-18-25(23-9-7-22(8-10-23)17-21(3)4)11-12-27(26)29(31)32-30(34)35-28-20-33-15-13-24(28)14-16-33/h7-12,18,21,24,28-29H,5-6,13-17,19-20H2,1-4H3,(H,32,34)/t28-,29?/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 474.69 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175766953 — identifiers, structure, computed properties (public domain)

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