N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C36H39N5O6 — CID 144971382

About N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 144971382) has the molecular formula C36H39N5O6 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 144971382
• Molecular Formula: C36H39N5O6
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.29
• IUPAC Name: N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OCC2CC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H39N5O6/c1-22(2)33(43)39-35-38-32-31(34(44)40-35)37-21-41(32)27-18-23(30(42)19-27)20-47-36(24-8-6-5-7-9-24,25-10-14-28(45-3)15-11-25)26-12-16-29(46-4)17-13-26/h5-17,21-23,27,30,42H,18-20H2,1-4H3,(H2,38,39,40,43,44)
• InChIKey: LYGYHXXKHHQSIS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 140.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 144971382) is N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OCC2CC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is LYGYHXXKHHQSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O6/c1-22(2)33(43)39-35-38-32-31(34(44)40-35)37-21-41(32)27-18-23(30(42)19-27)20-47-36(24-8-6-5-7-9-24,25-10-14-28(45-3)15-11-25)26-12-16-29(46-4)17-13-26/h5-17,21-23,27,30,42H,18-20H2,1-4H3,(H2,38,39,40,43,44).

What are the key properties of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 637.74 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 144971382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).