bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one

C115H170N10O15 — CID 160863038

About bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one

bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one (PubChem CID 160863038) has the molecular formula C115H170N10O15 and a molecular weight of 1932.68 g/mol. Its IUPAC name is bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
• PubChem CID: 160863038
• Molecular Formula: C115H170N10O15
• Molecular Weight: 1932.68 g/mol
• Exact Mass: 1931.28
• IUPAC Name: bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
• SMILES: CCOCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@H](C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@H](C)CN1C(=O)COc2ccccc21
• InChI: InChI=1S/5C23H34N2O3/c5*1-3-27-11-10-18-12-19-8-9-20(13-18)24(19)14-17(2)15-25-21-6-4-5-7-22(21)28-16-23(25)26/h5*4-7,17-20H,3,8-16H2,1-2H3/t17?,18?,19-,20+;4*17-,18?,19-,20+/m.1100/s1
• InChIKey: SKSXDQNUJUKHJK-XUVOZWJKSA-N
• XLogP: 18.59
• TPSA: 210.05 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.68
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?

The IUPAC name of bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one (CID 160863038) is bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?

The canonical SMILES for bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one is CCOCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@H](C)CN1C(=O)COc2ccccc21.CCOCCC1C[C@H]2CC[C@@H](C1)N2C[C@H](C)CN1C(=O)COc2ccccc21.

What is the InChIKey of bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?

The InChIKey is SKSXDQNUJUKHJK-XUVOZWJKSA-N. The full InChI is InChI=1S/5C23H34N2O3/c5*1-3-27-11-10-18-12-19-8-9-20(13-18)24(19)14-17(2)15-25-21-6-4-5-7-22(21)28-16-23(25)26/h5*4-7,17-20H,3,8-16H2,1-2H3/t17?,18?,19-,20+;4*17-,18?,19-,20+/m.1100/s1.

What are the key properties of bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?

bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one has a molecular weight of 1932.68 g/mol, XLogP of 18.59, 40 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(2S)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);bis(4-[(2R)-3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one);4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 160863038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).