1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine

C48H71N11S — CID 157258817

IUPAC1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine
SMILESC.C.C.C.C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2
InChIInChI=1S/C9H11N.C8H7N.C7H6N2.C7H9NS.2C6H9N3.5CH4/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;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;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9);5*1H4
InChIKeyAXFFBMHAMQLYPL-UHFFFAOYSA-N
MW834.24 g/mol
LogP10.38
Rot. Bonds

About 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine

1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine (PubChem CID 157258817) has the molecular formula C48H71N11S and a molecular weight of 834.24 g/mol. Its IUPAC name is 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine.

Molecular Properties

Compound Name1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine
PubChem CID157258817
Molecular FormulaC48H71N11S
Molecular Weight834.24 g/mol
Exact Mass833.56
IUPAC Name1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine
SMILESC.C.C.C.C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2
InChIInChI=1S/C9H11N.C8H7N.C7H6N2.C7H9NS.2C6H9N3.5CH4/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;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;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9);5*1H4
InChIKeyAXFFBMHAMQLYPL-UHFFFAOYSA-N
XLogP10.38
TPSA150.81 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.24
LogP ≤ 510.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine with MolForge

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Related Compounds

4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 161017552
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole;1,4,5,6-tetrahydrocyclopenta[d]imidazole
CID 159460563
2,3-dihydro-1H-isoindole;ethane;tetrakis(1H-indole)
CID 159287838
4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;dihydrochloride
CID 75481703
1H-benzimidazole;piperidine
CID 66784764
1H-benzimidazole;2H-benzotriazole;1H-indole;pyridine
CID 160919323
calcium;1H-benzimidazole;hydride
CID 174891856
5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole;4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 68762571
bis(1H-benzimidazole);hydrate
CID 23293238
bis(1H-benzimidazole);hydrochloride
CID 163717509
disilver;1H-benzimidazole
CID 21437015
1H-benzimidazole;manganese
CID 158140840

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine?
The IUPAC name of 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine (CID 157258817) is 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine.
What is the SMILES notation for 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine?
The canonical SMILES for 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine is C.C.C.C.C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2.
What is the InChIKey of 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine?
The InChIKey is AXFFBMHAMQLYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H7N.C7H6N2.C7H9NS.2C6H9N3.5CH4/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;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;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9);5*1H4.
What are the key properties of 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine?
1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine has a molecular weight of 834.24 g/mol, XLogP of 10.38, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1H-indole;methane;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[5,4-c]pyridine is sourced from PubChem (CID 157258817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).