(6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

C37H34N2O3 — CID 11563051

About (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

(6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (PubChem CID 11563051) has the molecular formula C37H34N2O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• PubChem CID: 11563051
• Molecular Formula: C37H34N2O3
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.26
• IUPAC Name: (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
• SMILES: C(#Cc1cn2c(n1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C2)Cc1ccccc1
• InChI: InChI=1S/C37H34N2O3/c1-5-14-29(15-6-1)22-13-23-33-24-39-25-34(40-26-30-16-7-2-8-17-30)35(41-27-31-18-9-3-10-19-31)36(37(39)38-33)42-28-32-20-11-4-12-21-32/h1-12,14-21,24,34-36H,22,25-28H2/t34-,35-,36+/m0/s1
• InChIKey: OHMJPPKVRZJJPF-QGBCWPEESA-N
• XLogP: 6.92
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

The IUPAC name of (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (CID 11563051) is (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.

What is the SMILES notation for (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

The canonical SMILES for (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is C(#Cc1cn2c(n1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C2)Cc1ccccc1.

What is the InChIKey of (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

The InChIKey is OHMJPPKVRZJJPF-QGBCWPEESA-N. The full InChI is InChI=1S/C37H34N2O3/c1-5-14-29(15-6-1)22-13-23-33-24-39-25-34(40-26-30-16-7-2-8-17-30)35(41-27-31-18-9-3-10-19-31)36(37(39)38-33)42-28-32-20-11-4-12-21-32/h1-12,14-21,24,34-36H,22,25-28H2/t34-,35-,36+/m0/s1.

What are the key properties of (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?

(6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine has a molecular weight of 554.69 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8S)-6,7,8-tris(phenylmethoxy)-2-(3-phenylprop-1-ynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 11563051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).