4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C13H15N3O — CID 135563850

IUPAC4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCC(Cc2ncc[nH]2)C2CC=CC=C12
InChIInChI=1S/C13H15N3O/c17-13-11-4-2-1-3-10(11)9(8-16-13)7-12-14-5-6-15-12/h1-2,4-6,9-10H,3,7-8H2,(H,14,15)(H,16,17)
InChIKeyIDAWVOBCJBVWNA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.20
Rot. Bonds2

About 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 135563850) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID135563850
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCC(Cc2ncc[nH]2)C2CC=CC=C12
InChIInChI=1S/C13H15N3O/c17-13-11-4-2-1-3-10(11)9(8-16-13)7-12-14-5-6-15-12/h1-2,4-6,9-10H,3,7-8H2,(H,14,15)(H,16,17)
InChIKeyIDAWVOBCJBVWNA-UHFFFAOYSA-N
XLogP1.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 135563850) is 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is O=C1NCC(Cc2ncc[nH]2)C2CC=CC=C12.
What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is IDAWVOBCJBVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c17-13-11-4-2-1-3-10(11)9(8-16-13)7-12-14-5-6-15-12/h1-2,4-6,9-10H,3,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 229.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 135563850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).