[(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium

C65H92N5O12+ — CID 143507322

About [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium

[(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium (PubChem CID 143507322) has the molecular formula C65H92N5O12+ and a molecular weight of 1135.47 g/mol. Its IUPAC name is [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium.

Molecular Properties

• Compound Name: [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium
• PubChem CID: 143507322
• Molecular Formula: C65H92N5O12+
• Molecular Weight: 1135.47 g/mol
• Exact Mass: 1134.67
• IUPAC Name: [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC([OH+]C[C@](O)(COC)[C@@H]4[C@@H](C)C(C)(C)[C@]4(C)CCOCCCN4CCOc5ccc(CO[C@H]6CNC[C@@H](OCC#N)[C@@H]6c6ccc(OC)cc6)cc54)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C65H91N5O12/c1-45-62(65(71,43-73-6)44-82-59-40-68-39-58(61(59)49-15-19-51(75-8)20-16-49)81-42-46-11-21-54-52(35-46)69(27-33-78-54)25-9-29-72-5)64(4,63(45,2)3)23-31-76-30-10-26-70-28-34-79-55-22-12-47(36-53(55)70)41-80-57-38-67-37-56(77-32-24-66)60(57)48-13-17-50(74-7)18-14-48/h11-22,35-36,45,56-62,67-68,71H,9-10,23,25-34,37-44H2,1-8H3/p+1/t45-,56-,57+,58+,59?,60+,61-,62-,64-,65-/m1/s1
• InChIKey: PCIXLOBEKACFAT-PPRKUMPQSA-O
• XLogP: 7.66
• TPSA: 179.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.47
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium?

The IUPAC name of [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium (CID 143507322) is [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium.

What is the SMILES notation for [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium?

The canonical SMILES for [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium is COCCCN1CCOc2ccc(CO[C@H]3CNCC([OH+]C[C@](O)(COC)[C@@H]4[C@@H](C)C(C)(C)[C@]4(C)CCOCCCN4CCOc5ccc(CO[C@H]6CNC[C@@H](OCC#N)[C@@H]6c6ccc(OC)cc6)cc54)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium?

The InChIKey is PCIXLOBEKACFAT-PPRKUMPQSA-O. The full InChI is InChI=1S/C65H91N5O12/c1-45-62(65(71,43-73-6)44-82-59-40-68-39-58(61(59)49-15-19-51(75-8)20-16-49)81-42-46-11-21-54-52(35-46)69(27-33-78-54)25-9-29-72-5)64(4,63(45,2)3)23-31-76-30-10-26-70-28-34-79-55-22-12-47(36-53(55)70)41-80-57-38-67-37-56(77-32-24-66)60(57)48-13-17-50(74-7)18-14-48/h11-22,35-36,45,56-62,67-68,71H,9-10,23,25-34,37-44H2,1-8H3/p+1/t45-,56-,57+,58+,59?,60+,61-,62-,64-,65-/m1/s1.

What are the key properties of [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium?

[(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium has a molecular weight of 1135.47 g/mol, XLogP of 7.66, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1R,2R,4R)-2-[2-[3-[6-[[(3R,4R,5S)-5-(cyanomethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]ethyl]-2,3,3,4-tetramethylcyclobutyl]-2-hydroxy-3-methoxypropyl]-[(4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxidanium is sourced from PubChem (CID 143507322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).