2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline

C26H30FN3O2 — CID 45252933

IUPAC2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline
SMILESCOc1cc2c(cc1OC)CN(C1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2
InChIInChI=1S/C26H30FN3O2/c1-31-24-13-19-10-12-30(15-20(19)14-25(24)32-2)22-6-4-11-29(17-22)16-21-9-8-18-5-3-7-23(27)26(18)28-21/h3,5,7-9,13-14,22H,4,6,10-12,15-17H2,1-2H3
InChIKeyPEYDBBGZWNWSKA-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.41
Rot. Bonds5

About 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline

2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline (PubChem CID 45252933) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline.

Molecular Properties

Compound Name2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline
PubChem CID45252933
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline
SMILESCOc1cc2c(cc1OC)CN(C1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2
InChIInChI=1S/C26H30FN3O2/c1-31-24-13-19-10-12-30(15-20(19)14-25(24)32-2)22-6-4-11-29(17-22)16-21-9-8-18-5-3-7-23(27)26(18)28-21/h3,5,7-9,13-14,22H,4,6,10-12,15-17H2,1-2H3
InChIKeyPEYDBBGZWNWSKA-UHFFFAOYSA-N
XLogP4.41
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline?
The IUPAC name of 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline (CID 45252933) is 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline.
What is the SMILES notation for 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline?
The canonical SMILES for 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline is COc1cc2c(cc1OC)CN(C1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2.
What is the InChIKey of 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline?
The InChIKey is PEYDBBGZWNWSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-31-24-13-19-10-12-30(15-20(19)14-25(24)32-2)22-6-4-11-29(17-22)16-21-9-8-18-5-3-7-23(27)26(18)28-21/h3,5,7-9,13-14,22H,4,6,10-12,15-17H2,1-2H3.
What are the key properties of 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline?
2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline has a molecular weight of 435.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-8-fluoroquinoline is sourced from PubChem (CID 45252933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).