5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline

C19H19BrN4O — CID 166243060

IUPAC5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Br)c2c1CN(Cc1ccc(-n3ccnc3)nc1)CC2
InChIInChI=1S/C19H19BrN4O/c1-25-18-4-3-17(20)15-6-8-23(12-16(15)18)11-14-2-5-19(22-10-14)24-9-7-21-13-24/h2-5,7,9-10,13H,6,8,11-12H2,1H3
InChIKeyFSXSWHPMNPWEQR-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.60
Rot. Bonds4

About 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline

5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 166243060) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID166243060
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Br)c2c1CN(Cc1ccc(-n3ccnc3)nc1)CC2
InChIInChI=1S/C19H19BrN4O/c1-25-18-4-3-17(20)15-6-8-23(12-16(15)18)11-14-2-5-19(22-10-14)24-9-7-21-13-24/h2-5,7,9-10,13H,6,8,11-12H2,1H3
InChIKeyFSXSWHPMNPWEQR-UHFFFAOYSA-N
XLogP3.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline (CID 166243060) is 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc(Br)c2c1CN(Cc1ccc(-n3ccnc3)nc1)CC2.
What is the InChIKey of 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is FSXSWHPMNPWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O/c1-25-18-4-3-17(20)15-6-8-23(12-16(15)18)11-14-2-5-19(22-10-14)24-9-7-21-13-24/h2-5,7,9-10,13H,6,8,11-12H2,1H3.
What are the key properties of 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline?
5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 399.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166243060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).