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

C27H29N5O4 — CID 5024108

IUPAC2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H29N5O4/c1-36-22-14-8-5-11-20(22)15-28-23(33)17-31-26(34)24-25(29-18-32(24)21-12-6-7-13-21)30(27(31)35)16-19-9-3-2-4-10-19/h2-5,8-11,14,18,21H,6-7,12-13,15-17H2,1H3,(H,28,33)
InChIKeyBDTHWCOGBHKPLY-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.85
Rot. Bonds8

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

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 5024108) 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-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID5024108
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H29N5O4/c1-36-22-14-8-5-11-20(22)15-28-23(33)17-31-26(34)24-25(29-18-32(24)21-12-6-7-13-21)30(27(31)35)16-19-9-3-2-4-10-19/h2-5,8-11,14,18,21H,6-7,12-13,15-17H2,1H3,(H,28,33)
InChIKeyBDTHWCOGBHKPLY-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-methoxyphenyl)methyl]acetamide
CID 5030904
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-(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-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
CID 25478228
4-[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
CID 3238930
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide (CID 5024108) is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is BDTHWCOGBHKPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-36-22-14-8-5-11-20(22)15-28-23(33)17-31-26(34)24-25(29-18-32(24)21-12-6-7-13-21)30(27(31)35)16-19-9-3-2-4-10-19/h2-5,8-11,14,18,21H,6-7,12-13,15-17H2,1H3,(H,28,33).
What are the key properties of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide?
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-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-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 5024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).