6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline

C24H22N2O — CID 142256049

IUPAC6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline
SMILESCc1ccc(CCCOc2cncc(-c3ccc4cnccc4c3)c2)cc1
InChIInChI=1S/C24H22N2O/c1-18-4-6-19(7-5-18)3-2-12-27-24-14-23(16-26-17-24)20-8-9-22-15-25-11-10-21(22)13-20/h4-11,13-17H,2-3,12H2,1H3
InChIKeyPAMUQWSCIMIRBL-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.62
Rot. Bonds6

About 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline

6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline (PubChem CID 142256049) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline.

Molecular Properties

Compound Name6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline
PubChem CID142256049
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline
SMILESCc1ccc(CCCOc2cncc(-c3ccc4cnccc4c3)c2)cc1
InChIInChI=1S/C24H22N2O/c1-18-4-6-19(7-5-18)3-2-12-27-24-14-23(16-26-17-24)20-8-9-22-15-25-11-10-21(22)13-20/h4-11,13-17H,2-3,12H2,1H3
InChIKeyPAMUQWSCIMIRBL-UHFFFAOYSA-N
XLogP5.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(4-methylphenyl)propan-2-amine
CID 10067687
1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-pyridin-4-ylpropan-2-amine
CID 20744862
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-pyridin-4-ylpropan-2-amine
CID 10247683
(1S)-2-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-1-phenylethanamine
CID 23644685
ethane;6-methylisoquinoline
CID 145106291
6-naphthalen-2-ylisoquinoline
CID 59724414
7-pentoxyisoquinoline
CID 151702579
6-(3-methyl-5-pyrazin-2-ylphenyl)isoquinoline
CID 144553859
ethane;N-methylmethanamine;3-methyl-5-(3-phenylpropoxy)pyridine;propane
CID 145472833
4-[2-(4-methylphenoxy)ethyl]pyridine
CID 64763978
3-methyl-5-(3-propoxyphenyl)pyridine
CID 143608383
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline?
The IUPAC name of 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline (CID 142256049) is 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline.
What is the SMILES notation for 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline?
The canonical SMILES for 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline is Cc1ccc(CCCOc2cncc(-c3ccc4cnccc4c3)c2)cc1.
What is the InChIKey of 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline?
The InChIKey is PAMUQWSCIMIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-18-4-6-19(7-5-18)3-2-12-27-24-14-23(16-26-17-24)20-8-9-22-15-25-11-10-21(22)13-20/h4-11,13-17H,2-3,12H2,1H3.
What are the key properties of 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline?
6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline has a molecular weight of 354.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline is sourced from PubChem (CID 142256049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).