2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide

C27H29N5O4 — CID 5030904

IUPAC2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H29N5O4/c1-36-22-13-11-19(12-14-22)15-28-23(33)17-31-26(34)24-25(29-18-32(24)21-9-5-6-10-21)30(27(31)35)16-20-7-3-2-4-8-20/h2-4,7-8,11-14,18,21H,5-6,9-10,15-17H2,1H3,(H,28,33)
InChIKeyBWXDMVPVFCPAIH-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.85
Rot. Bonds8

About 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 5030904) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID5030904
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H29N5O4/c1-36-22-13-11-19(12-14-22)15-28-23(33)17-31-26(34)24-25(29-18-32(24)21-9-5-6-10-21)30(27(31)35)16-20-7-3-2-4-8-20/h2-4,7-8,11-14,18,21H,5-6,9-10,15-17H2,1H3,(H,28,33)
InChIKeyBWXDMVPVFCPAIH-UHFFFAOYSA-N
XLogP2.85
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 4012970
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 5024108
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 3940386
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 40583570
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 40966801
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
N-[(4-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062872
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide (CID 5030904) is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is BWXDMVPVFCPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-36-22-13-11-19(12-14-22)15-28-23(33)17-31-26(34)24-25(29-18-32(24)21-9-5-6-10-21)30(27(31)35)16-20-7-3-2-4-8-20/h2-4,7-8,11-14,18,21H,5-6,9-10,15-17H2,1H3,(H,28,33).
What are the key properties of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 5030904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).