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

C29H36N2O2 — CID 156739952

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 156739952) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)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-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• PubChem CID: 156739952
• Molecular Formula: C29H36N2O2
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.28
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• SMILES: CCCc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C29H36N2O2/c1-2-3-20-4-6-21(7-5-20)23-8-9-25-24(18-23)10-13-29(14-15-29)27(25)30-28(32)33-26-19-31-16-11-22(26)12-17-31/h4-9,18,22,26-27H,2-3,10-17,19H2,1H3,(H,30,32)/t26-,27?/m1/s1
• InChIKey: RQJZXBPXOARHGI-AVJYQCBHSA-N
• XLogP: 5.89
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)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-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (CID 156739952) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)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-propylphenyl)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-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is CCCc1ccc(-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-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The InChIKey is RQJZXBPXOARHGI-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-2-3-20-4-6-21(7-5-20)23-8-9-25-24(18-23)10-13-29(14-15-29)27(25)30-28(32)33-26-19-31-16-11-22(26)12-17-31/h4-9,18,22,26-27H,2-3,10-17,19H2,1H3,(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-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 444.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 156739952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).