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

C28H38N8S — CID 161017552

IUPAC4,5,6,7-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
SMILESc1cc2c(s1)CNCC2.c1ccc2c(c1)CCNC2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2
InChIInChI=1S/C9H11N.C7H9NS.2C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-3-8-5-7-6(1)2-4-9-7;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;2,4,8H,1,3,5H2;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9)
InChIKeyTXXRAKXHJFYHDD-UHFFFAOYSA-N
MW518.74 g/mol
LogP2.84
Rot. Bonds

About 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

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 (PubChem CID 161017552) has the molecular formula C28H38N8S and a molecular weight of 518.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,6,7-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
PubChem CID161017552
Molecular FormulaC28H38N8S
Molecular Weight518.74 g/mol
Exact Mass518.29
IUPAC Name4,5,6,7-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
SMILESc1cc2c(s1)CNCC2.c1ccc2c(c1)CCNC2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2
InChIInChI=1S/C9H11N.C7H9NS.2C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-3-8-5-7-6(1)2-4-9-7;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;2,4,8H,1,3,5H2;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9)
InChIKeyTXXRAKXHJFYHDD-UHFFFAOYSA-N
XLogP2.84
TPSA105.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1,2,3,4-tetrahydroisoquinoline;hydroiodide
CID 141050859
bis(1,2,3,4-tetrahydroisoquinoline);dihydrobromide
CID 173168768
ethane;1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 144959270
formaldehyde;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 143247723
acetamide;1,2,3,4-tetrahydroisoquinoline
CID 67612975
1H-imidazole;1,2,3,4-tetrahydroisoquinoline
CID 70357060
2,3-dihydro-1H-indole;1,2,3,4-tetrahydroisoquinoline
CID 159567822
ethane;2,3,4,5-tetrahydro-1H-2-benzazepine
CID 145125160
azepane;1,2,3,4-tetrahydroisoquinoline
CID 67675496
sulfuric acid;bis(1,2,3,4-tetrahydroisoquinoline)
CID 175785291
methyl 2-(2-methylphenyl)acetate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 144676247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c(s1)CNCC2.c1ccc2c(c1)CCNC2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.
What is the InChIKey of 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?
The InChIKey is TXXRAKXHJFYHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C7H9NS.2C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-3-8-5-7-6(1)2-4-9-7;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;2,4,8H,1,3,5H2;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9).
What are the key properties of 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?
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 has a molecular weight of 518.74 g/mol, XLogP of 2.84, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161017552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).