7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

C24H22N6O3 — CID 122506011

IUPAC7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESCOc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H22N6O3/c1-33-16-9-10-17-18(11-16)26-19(25-17)12-20-27-22-21(29(20)13-14-5-3-2-4-6-14)23(31)28-24(32)30(22)15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,25,26)(H,28,31,32)
InChIKeyFFSQYZANLRAXHZ-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.75
Rot. Bonds6

About 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (PubChem CID 122506011) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
PubChem CID122506011
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESCOc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H22N6O3/c1-33-16-9-10-17-18(11-16)26-19(25-17)12-20-27-22-21(29(20)13-14-5-3-2-4-6-14)23(31)28-24(32)30(22)15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,25,26)(H,28,31,32)
InChIKeyFFSQYZANLRAXHZ-UHFFFAOYSA-N
XLogP2.75
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776346
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-(2-methylpropyl)-1H-1,3-benzodiazole
CID 24776347
2-ethyl-1-[(3R)-1-[(5-methoxy-1H-1,3-benzodiazol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776358
8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione
CID 122508414
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-methyl-1H-1,3-benzodiazole
CID 24776345
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-phenyl-1H-1,3-benzodiazole
CID 24776349
8-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76325371
1-Benzyl-3-(3-methoxyphenyl)xanthine
CID 2822888
1-Benzyl-7-(4-methoxy-phenyl)-3-propyl-1H,8H-imidazo[2,1-f]purine-2,4-dione
CID 11464552
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 45277178
N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 52920522
methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
CID 52920523

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (CID 122506011) is 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is COc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is FFSQYZANLRAXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-33-16-9-10-17-18(11-16)26-19(25-17)12-20-27-22-21(29(20)13-14-5-3-2-4-6-14)23(31)28-24(32)30(22)15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,25,26)(H,28,31,32).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 442.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 122506011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).