N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride

C22H31ClN4O3 — CID 66874210

About N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride

N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66874210) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
• PubChem CID: 66874210
• Molecular Formula: C22H31ClN4O3
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.21
• IUPAC Name: N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
• SMILES: C[C@H]1COC[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4)cccc2o1.Cl
• InChI: InChI=1S/C22H30N4O3.ClH/c1-13-11-28-12-14(2)26(13)22-25-20-18(7-4-8-19(20)29-22)21(27)24-17-9-15-5-3-6-16(10-17)23-15;/h4,7-8,13-17,23H,3,5-6,9-12H2,1-2H3,(H,24,27);1H/t13-,14-,15?,16?,17?;/m0./s1
• InChIKey: WVZWSOWGIIGJEG-FERFZRDOSA-N
• XLogP: 3.27
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 66874210) is N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride.

What is the SMILES notation for N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?

The canonical SMILES for N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride is C[C@H]1COC[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4)cccc2o1.Cl.

What is the InChIKey of N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?

The InChIKey is WVZWSOWGIIGJEG-FERFZRDOSA-N. The full InChI is InChI=1S/C22H30N4O3.ClH/c1-13-11-28-12-14(2)26(13)22-25-20-18(7-4-8-19(20)29-22)21(27)24-17-9-15-5-3-6-16(10-17)23-15;/h4,7-8,13-17,23H,3,5-6,9-12H2,1-2H3,(H,24,27);1H/t13-,14-,15?,16?,17?;/m0./s1.

What are the key properties of N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride?

N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66874210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).