1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine

C56H66N14O2S — CID 158705814

About 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine

1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine (PubChem CID 158705814) has the molecular formula C56H66N14O2S and a molecular weight of 999.31 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
• PubChem CID: 158705814
• Molecular Formula: C56H66N14O2S
• Molecular Weight: 999.31 g/mol
• Exact Mass: 998.52
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
• SMILES: c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1n[nH]c2c1CCNC2.c1n[nH]c2c1CNCC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2
• InChI: InChI=1S/C9H11N.C8H7N.C7H6N2.C7H9NS.C7H6O2.3C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-5-4-8-9-6(1)5;1-2-7-3-6-5(1)8-4-9-6;1-2-7-4-6-5(1)3-8-9-6/h1-4,10H,5-7H2;1-6,9H;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;2*4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9)
• InChIKey: IICCYNOUSULGDD-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 209.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.31
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine (CID 158705814) is 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine.

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1n[nH]c2c1CCNC2.c1n[nH]c2c1CNCC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2.

What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine?

The InChIKey is IICCYNOUSULGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H7N.C7H6N2.C7H9NS.C7H6O2.3C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-5-4-8-9-6(1)5;1-2-7-3-6-5(1)8-4-9-6;1-2-7-4-6-5(1)3-8-9-6/h1-4,10H,5-7H2;1-6,9H;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;2*4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9).

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine?

1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine has a molecular weight of 999.31 g/mol, XLogP of 8.67, 0 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine is sourced from PubChem (CID 158705814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).