1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione

C86H87N29O2 — CID 157286203

IUPAC1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione
SMILESCC1=CCc2ccccc21.Cc1ccc2n[nH]nc2c1.Cc1ccc2ncccc2c1.Cc1ccc2nccnc2c1.Cc1cn2ccccc2n1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c(N)ncnc21.Cn1cnc2ccccc21.Cn1nc2ccccc2n1.Cn1nnc2ccccc21.Cn1nnc2cccnc21
InChIInChI=1S/C10H9N.C10H10.C9H8N2.C8H10N4O2.2C8H8N2.3C7H7N3.C6H7N5.C6H6N4/c1-8-4-5-10-9(7-8)3-2-6-11-10;1-8-6-7-9-4-2-3-5-10(8)9;1-7-2-3-8-9(6-7)11-5-4-10-8;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-9-7-4-2-3-5-8(7)10;1-7-6-10-5-3-2-4-8(10)9-7;1-5-2-3-6-7(4-5)9-10-8-6;1-10-7-5-3-2-4-6(7)8-9-10;1-10-8-6-4-2-3-5-7(6)9-10;1-11-3-10-4-5(7)8-2-9-6(4)11;1-10-6-5(8-9-10)3-2-4-7-6/h2-7H,1H3;2-6H,7H2,1H3;2-6H,1H3;4H,1-3H3;2*2-6H,1H3;2-4H,1H3,(H,8,9,10);2*2-5H,1H3;2-3H,1H3,(H2,7,8,9);2-4H,1H3
InChIKeyBAGMCODQOHLVFT-UHFFFAOYSA-N
MW1558.84 g/mol
LogP12.83
Rot. Bonds

About 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione

1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione (PubChem CID 157286203) has the molecular formula C86H87N29O2 and a molecular weight of 1558.84 g/mol. Its IUPAC name is 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione
PubChem CID157286203
Molecular FormulaC86H87N29O2
Molecular Weight1558.84 g/mol
Exact Mass1557.76
IUPAC Name1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione
SMILESCC1=CCc2ccccc21.Cc1ccc2n[nH]nc2c1.Cc1ccc2ncccc2c1.Cc1ccc2nccnc2c1.Cc1cn2ccccc2n1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c(N)ncnc21.Cn1cnc2ccccc21.Cn1nc2ccccc2n1.Cn1nnc2ccccc21.Cn1nnc2cccnc21
InChIInChI=1S/C10H9N.C10H10.C9H8N2.C8H10N4O2.2C8H8N2.3C7H7N3.C6H7N5.C6H6N4/c1-8-4-5-10-9(7-8)3-2-6-11-10;1-8-6-7-9-4-2-3-5-10(8)9;1-7-2-3-8-9(6-7)11-5-4-10-8;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-9-7-4-2-3-5-8(7)10;1-7-6-10-5-3-2-4-8(10)9-7;1-5-2-3-6-7(4-5)9-10-8-6;1-10-7-5-3-2-4-6(7)8-9-10;1-10-8-6-4-2-3-5-7(6)9-10;1-11-3-10-4-5(7)8-2-9-6(4)11;1-10-6-5(8-9-10)3-2-4-7-6/h2-7H,1H3;2-6H,7H2,1H3;2-6H,1H3;4H,1-3H3;2*2-6H,1H3;2-4H,1H3,(H,8,9,10);2*2-5H,1H3;2-3H,1H3,(H2,7,8,9);2-4H,1H3
InChIKeyBAGMCODQOHLVFT-UHFFFAOYSA-N
XLogP12.83
TPSA351.82 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.84
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione (CID 157286203) is 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione is CC1=CCc2ccccc21.Cc1ccc2n[nH]nc2c1.Cc1ccc2ncccc2c1.Cc1ccc2nccnc2c1.Cc1cn2ccccc2n1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c(N)ncnc21.Cn1cnc2ccccc21.Cn1nc2ccccc2n1.Cn1nnc2ccccc21.Cn1nnc2cccnc21.
What is the InChIKey of 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BAGMCODQOHLVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C10H10.C9H8N2.C8H10N4O2.2C8H8N2.3C7H7N3.C6H7N5.C6H6N4/c1-8-4-5-10-9(7-8)3-2-6-11-10;1-8-6-7-9-4-2-3-5-10(8)9;1-7-2-3-8-9(6-7)11-5-4-10-8;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-9-7-4-2-3-5-8(7)10;1-7-6-10-5-3-2-4-8(10)9-7;1-5-2-3-6-7(4-5)9-10-8-6;1-10-7-5-3-2-4-6(7)8-9-10;1-10-8-6-4-2-3-5-7(6)9-10;1-11-3-10-4-5(7)8-2-9-6(4)11;1-10-6-5(8-9-10)3-2-4-7-6/h2-7H,1H3;2-6H,7H2,1H3;2-6H,1H3;4H,1-3H3;2*2-6H,1H3;2-4H,1H3,(H,8,9,10);2*2-5H,1H3;2-3H,1H3,(H2,7,8,9);2-4H,1H3.
What are the key properties of 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione?
1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 1558.84 g/mol, XLogP of 12.83, 0 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazole;1-methylbenzotriazole;2-methylbenzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indene;9-methylpurin-6-amine;6-methylquinoline;6-methylquinoxaline;3-methyltriazolo[4,5-b]pyridine;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 157286203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).