N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide

C45H42N6O6 — CID 71229213

IUPACN-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide
SMILESCOc1ccc(C(OCCOCn2cnc3c(NC(=O)c4ccc(CNC(=O)Cc5ccccc5)cc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H42N6O6/c1-54-38-21-17-36(18-22-38)45(35-11-7-4-8-12-35,37-19-23-39(55-2)24-20-37)57-26-25-56-31-51-30-49-41-42(47-29-48-43(41)51)50-44(53)34-15-13-33(14-16-34)28-46-40(52)27-32-9-5-3-6-10-32/h3-24,29-30H,25-28,31H2,1-2H3,(H,46,52)(H,47,48,50,53)
InChIKeyVBHRVODIPJEJKM-UHFFFAOYSA-N
MW762.87 g/mol
LogP6.94
Rot. Bonds17

About N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide

N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide (PubChem CID 71229213) has the molecular formula C45H42N6O6 and a molecular weight of 762.87 g/mol. Its IUPAC name is N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide
PubChem CID71229213
Molecular FormulaC45H42N6O6
Molecular Weight762.87 g/mol
Exact Mass762.32
IUPAC NameN-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide
SMILESCOc1ccc(C(OCCOCn2cnc3c(NC(=O)c4ccc(CNC(=O)Cc5ccccc5)cc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H42N6O6/c1-54-38-21-17-36(18-22-38)45(35-11-7-4-8-12-35,37-19-23-39(55-2)24-20-37)57-26-25-56-31-51-30-49-41-42(47-29-48-43(41)51)50-44(53)34-15-13-33(14-16-34)28-46-40(52)27-32-9-5-3-6-10-32/h3-24,29-30H,25-28,31H2,1-2H3,(H,46,52)(H,47,48,50,53)
InChIKeyVBHRVODIPJEJKM-UHFFFAOYSA-N
XLogP6.94
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide?
The IUPAC name of N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide (CID 71229213) is N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide.
What is the SMILES notation for N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide?
The canonical SMILES for N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide is COc1ccc(C(OCCOCn2cnc3c(NC(=O)c4ccc(CNC(=O)Cc5ccccc5)cc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide?
The InChIKey is VBHRVODIPJEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N6O6/c1-54-38-21-17-36(18-22-38)45(35-11-7-4-8-12-35,37-19-23-39(55-2)24-20-37)57-26-25-56-31-51-30-49-41-42(47-29-48-43(41)51)50-44(53)34-15-13-33(14-16-34)28-46-40(52)27-32-9-5-3-6-10-32/h3-24,29-30H,25-28,31H2,1-2H3,(H,46,52)(H,47,48,50,53).
What are the key properties of N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide?
N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide has a molecular weight of 762.87 g/mol, XLogP of 6.94, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide is sourced from PubChem (CID 71229213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).