N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide

C38H34BrN5O6 — CID 14656958

About N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide (PubChem CID 14656958) has the molecular formula C38H34BrN5O6 and a molecular weight of 736.62 g/mol. Its IUPAC name is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
• PubChem CID: 14656958
• Molecular Formula: C38H34BrN5O6
• Molecular Weight: 736.62 g/mol
• Exact Mass: 735.17
• IUPAC Name: N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
• SMILES: COc1ccc(C(OCC2OC(n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H34BrN5O6/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-22-31-30(45)21-32(50-31)44-35-33(42-37(44)39)34(40-23-41-35)43-36(46)24-9-5-3-6-10-24/h3-20,23,30-32,45H,21-22H2,1-2H3,(H,40,41,43,46)
• InChIKey: FFUDCIXZEUGJLO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide?

The IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide (CID 14656958) is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide.

What is the SMILES notation for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide?

The canonical SMILES for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide is COc1ccc(C(OCC2OC(n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide?

The InChIKey is FFUDCIXZEUGJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BrN5O6/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-22-31-30(45)21-32(50-31)44-35-33(42-37(44)39)34(40-23-41-35)43-36(46)24-9-5-3-6-10-24/h3-20,23,30-32,45H,21-22H2,1-2H3,(H,40,41,43,46).

What are the key properties of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide?

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide has a molecular weight of 736.62 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide is sourced from PubChem (CID 14656958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).