6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline

C21H22N2O — CID 42618154

IUPAC6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
SMILESc1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIInChI=1S/C21H22N2O/c1-2-6-17(7-3-1)20-11-18-8-10-23-14-19(18)12-21(20)24-15-16-5-4-9-22-13-16/h1-3,6-8,10-12,14,16,22H,4-5,9,13,15H2
InChIKeyIGEXQLRNXKQBQI-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.28
Rot. Bonds4

About 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline

6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline (PubChem CID 42618154) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline.

Molecular Properties

Compound Name6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
PubChem CID42618154
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
SMILESc1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIInChI=1S/C21H22N2O/c1-2-6-17(7-3-1)20-11-18-8-10-23-14-19(18)12-21(20)24-15-16-5-4-9-22-13-16/h1-3,6-8,10-12,14,16,22H,4-5,9,13,15H2
InChIKeyIGEXQLRNXKQBQI-UHFFFAOYSA-N
XLogP4.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline?
The IUPAC name of 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline (CID 42618154) is 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline.
What is the SMILES notation for 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline?
The canonical SMILES for 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline is c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1.
What is the InChIKey of 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline?
The InChIKey is IGEXQLRNXKQBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-6-17(7-3-1)20-11-18-8-10-23-14-19(18)12-21(20)24-15-16-5-4-9-22-13-16/h1-3,6-8,10-12,14,16,22H,4-5,9,13,15H2.
What are the key properties of 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline?
6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline has a molecular weight of 318.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-7-(piperidin-3-ylmethoxy)isoquinoline is sourced from PubChem (CID 42618154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).