[3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium

C22H33N2O2+ — CID 163616855

About [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium

[3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium (PubChem CID 163616855) has the molecular formula C22H33N2O2+ and a molecular weight of 357.52 g/mol. Its IUPAC name is [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium.

Molecular Properties

• Compound Name: [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium
• PubChem CID: 163616855
• Molecular Formula: C22H33N2O2+
• Molecular Weight: 357.52 g/mol
• Exact Mass: 357.25
• IUPAC Name: [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)C[OH2+])C2
• InChI: InChI=1S/C22H32N2O2/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26/h3-8,18-21,23,25-26H,2,9-15H2,1H3/p+1/b17-8+/t20-,21+/m0/s1
• InChIKey: HKSHKVOJGPJJCD-NMGKINTBSA-O
• XLogP: 2.01
• TPSA: 58.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.52
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium?

The IUPAC name of [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium (CID 163616855) is [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium.

What is the SMILES notation for [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium?

The canonical SMILES for [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)C[OH2+])C2.

What is the InChIKey of [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium?

The InChIKey is HKSHKVOJGPJJCD-NMGKINTBSA-O. The full InChI is InChI=1S/C22H32N2O2/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26/h3-8,18-21,23,25-26H,2,9-15H2,1H3/p+1/b17-8+/t20-,21+/m0/s1.

What are the key properties of [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium?

[3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium has a molecular weight of 357.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium is sourced from PubChem (CID 163616855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).