[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

C₃₁H₄₁N₃O₄ — CID 156739499

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739499) has the molecular formula C₃₁H₄₁N₃O₄ and a molecular weight of 519.69 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 156739499
• Molecular Formula: C₃₁H₄₁N₃O₄
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
• SMILES: CC1(C)Cc2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C31H41N3O4/c1-31(2)20-25-19-24(22-3-6-26(7-4-22)37-18-15-33-13-16-36-17-14-33)5-8-27(25)29(31)32-30(35)38-28-21-34-11-9-23(28)10-12-34/h3-8,19,23,28-29H,9-18,20-21H2,1-2H3,(H,32,35)/t28-,29?/m1/s1
• InChIKey: VJBBBVPRBJUVOZ-FICMROCWSA-N
• XLogP: 4.51
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (CID 156739499) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is VJBBBVPRBJUVOZ-FICMROCWSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-31(2)20-25-19-24(22-3-6-26(7-4-22)37-18-15-33-13-16-36-17-14-33)5-8-27(25)29(31)32-30(35)38-28-21-34-11-9-23(28)10-12-34/h3-8,19,23,28-29H,9-18,20-21H2,1-2H3,(H,32,35)/t28-,29?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156739499 — identifiers, structure, computed properties (public domain)

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