[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

C29H36N2O4 — CID 156739893

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 156739893) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• PubChem CID: 156739893
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• SMILES: COCCOc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C29H36N2O4/c1-33-16-17-34-24-5-2-20(3-6-24)22-4-7-25-23(18-22)8-11-29(12-13-29)27(25)30-28(32)35-26-19-31-14-9-21(26)10-15-31/h2-7,18,21,26-27H,8-17,19H2,1H3,(H,30,32)/t26-,27?/m1/s1
• InChIKey: DJHGRDYVVUWQFH-AVJYQCBHSA-N
• XLogP: 4.97
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (CID 156739893) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is COCCOc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The InChIKey is DJHGRDYVVUWQFH-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-33-16-17-34-24-5-2-20(3-6-24)22-4-7-25-23(18-22)8-11-29(12-13-29)27(25)30-28(32)35-26-19-31-14-9-21(26)10-15-31/h2-7,18,21,26-27H,8-17,19H2,1H3,(H,30,32)/t26-,27?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 156739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).