3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H19N3O3 — CID 2540095

IUPAC3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3nc[nH]c3c1)CC2
InChIInChI=1S/C19H19N3O3/c1-24-17-8-12-5-6-22(10-14(12)9-18(17)25-2)19(23)13-3-4-15-16(7-13)21-11-20-15/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,21)
InChIKeyPBKGWRKSOZPMTK-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.78
Rot. Bonds3

About 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2540095) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2540095
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3nc[nH]c3c1)CC2
InChIInChI=1S/C19H19N3O3/c1-24-17-8-12-5-6-22(10-14(12)9-18(17)25-2)19(23)13-3-4-15-16(7-13)21-11-20-15/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,21)
InChIKeyPBKGWRKSOZPMTK-UHFFFAOYSA-N
XLogP2.78
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2540095) is 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc3nc[nH]c3c1)CC2.
What is the InChIKey of 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PBKGWRKSOZPMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-24-17-8-12-5-6-22(10-14(12)9-18(17)25-2)19(23)13-3-4-15-16(7-13)21-11-20-15/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,21).
What are the key properties of 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 337.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2540095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).