1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol

C45H54N4O5 — CID 54753025

About 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol

1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol (PubChem CID 54753025) has the molecular formula C45H54N4O5 and a molecular weight of 730.95 g/mol. Its IUPAC name is 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol
• PubChem CID: 54753025
• Molecular Formula: C45H54N4O5
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.41
• IUPAC Name: 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol
• SMILES: OC1(c2cn(CCCN3C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3COCc3ccccc3)nn2)CCCCC1
• InChI: InChI=1S/C45H54N4O5/c50-45(25-14-5-15-26-45)42-30-49(47-46-42)28-16-27-48-29-41(52-32-37-19-8-2-9-20-37)44(54-34-39-23-12-4-13-24-39)43(53-33-38-21-10-3-11-22-38)40(48)35-51-31-36-17-6-1-7-18-36/h1-4,6-13,17-24,30,40-41,43-44,50H,5,14-16,25-29,31-35H2/t40-,41+,43-,44-/m1/s1
• InChIKey: OPOYLWURJNVMQO-RNULKTODSA-N
• XLogP: 7.48
• TPSA: 91.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol?

The IUPAC name of 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol (CID 54753025) is 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol.

What is the SMILES notation for 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol?

The canonical SMILES for 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol is OC1(c2cn(CCCN3C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3COCc3ccccc3)nn2)CCCCC1.

What is the InChIKey of 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol?

The InChIKey is OPOYLWURJNVMQO-RNULKTODSA-N. The full InChI is InChI=1S/C45H54N4O5/c50-45(25-14-5-15-26-45)42-30-49(47-46-42)28-16-27-48-29-41(52-32-37-19-8-2-9-20-37)44(54-34-39-23-12-4-13-24-39)43(53-33-38-21-10-3-11-22-38)40(48)35-51-31-36-17-6-1-7-18-36/h1-4,6-13,17-24,30,40-41,43-44,50H,5,14-16,25-29,31-35H2/t40-,41+,43-,44-/m1/s1.

What are the key properties of 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol?

1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol has a molecular weight of 730.95 g/mol, XLogP of 7.48, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]propyl]triazol-4-yl]cyclohexan-1-ol is sourced from PubChem (CID 54753025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).