methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate

C25H22N6O4 — CID 122519694

IUPACmethyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C25H22N6O4/c1-35-24(33)15-7-10-17-18(11-15)27-19(26-17)12-20-28-22-21(30(20)13-14-5-3-2-4-6-14)23(32)29-25(34)31(22)16-8-9-16/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,26,27)(H,29,32,34)
InChIKeyBUSLJPUNSKZHGO-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 122519694) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
PubChem CID122519694
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Namemethyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C25H22N6O4/c1-35-24(33)15-7-10-17-18(11-15)27-19(26-17)12-20-28-22-21(30(20)13-14-5-3-2-4-6-14)23(32)29-25(34)31(22)16-8-9-16/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,26,27)(H,29,32,34)
InChIKeyBUSLJPUNSKZHGO-UHFFFAOYSA-N
XLogP2.52
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate (CID 122519694) is methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1.
What is the InChIKey of methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BUSLJPUNSKZHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-35-24(33)15-7-10-17-18(11-15)27-19(26-17)12-20-28-22-21(30(20)13-14-5-3-2-4-6-14)23(32)29-25(34)31(22)16-8-9-16/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,26,27)(H,29,32,34).
What are the key properties of methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 470.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 122519694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).