7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione

C23H22N6O3 — CID 139268893

IUPAC7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione
SMILESO=C1NC(=O)N(C2CC2)C2N=C(Cc3nc4ccc(O)cc4[nH]3)N(Cc3ccccc3)C12
InChIInChI=1S/C23H22N6O3/c30-15-8-9-16-17(10-15)25-18(24-16)11-19-26-21-20(28(19)12-13-4-2-1-3-5-13)22(31)27-23(32)29(21)14-6-7-14/h1-5,8-10,14,20-21,30H,6-7,11-12H2,(H,24,25)(H,27,31,32)
InChIKeyKCIUSRBWZBNUQA-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.13
Rot. Bonds5

About 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione

7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 139268893) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID139268893
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione
SMILESO=C1NC(=O)N(C2CC2)C2N=C(Cc3nc4ccc(O)cc4[nH]3)N(Cc3ccccc3)C12
InChIInChI=1S/C23H22N6O3/c30-15-8-9-16-17(10-15)25-18(24-16)11-19-26-21-20(28(19)12-13-4-2-1-3-5-13)22(31)27-23(32)29(21)14-6-7-14/h1-5,8-10,14,20-21,30H,6-7,11-12H2,(H,24,25)(H,27,31,32)
InChIKeyKCIUSRBWZBNUQA-UHFFFAOYSA-N
XLogP2.13
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 139268913
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 139268917
2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 134276581
2-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-3H-benzimidazol-5-ol
CID 10065665
methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 134276550
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione
CID 122506014
2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-ol
CID 81431671
2-(piperazin-1-ylmethyl)-3H-benzimidazol-5-ol
CID 81431285
(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56897750
1-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 81432741
2-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-1H-benzimidazole
CID 134084457
7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122505998

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione (CID 139268893) is 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione is O=C1NC(=O)N(C2CC2)C2N=C(Cc3nc4ccc(O)cc4[nH]3)N(Cc3ccccc3)C12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is KCIUSRBWZBNUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-15-8-9-16-17(10-15)25-18(24-16)11-19-26-21-20(28(19)12-13-4-2-1-3-5-13)22(31)27-23(32)29(21)14-6-7-14/h1-5,8-10,14,20-21,30H,6-7,11-12H2,(H,24,25)(H,27,31,32).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 430.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 139268893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).