6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline

C27H26N2O — CID 132545338

IUPAC6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline
SMILESCOc1ccc2nc(CC3c4ccccc4CCN3c3ccc(C)cc3)ccc2c1
InChIInChI=1S/C27H26N2O/c1-19-7-11-23(12-8-19)29-16-15-20-5-3-4-6-25(20)27(29)18-22-10-9-21-17-24(30-2)13-14-26(21)28-22/h3-14,17,27H,15-16,18H2,1-2H3
InChIKeyZGOXETGYZKKPFZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.90
Rot. Bonds4

About 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline

6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline (PubChem CID 132545338) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline
PubChem CID132545338
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline
SMILESCOc1ccc2nc(CC3c4ccccc4CCN3c3ccc(C)cc3)ccc2c1
InChIInChI=1S/C27H26N2O/c1-19-7-11-23(12-8-19)29-16-15-20-5-3-4-6-25(20)27(29)18-22-10-9-21-17-24(30-2)13-14-26(21)28-22/h3-14,17,27H,15-16,18H2,1-2H3
InChIKeyZGOXETGYZKKPFZ-UHFFFAOYSA-N
XLogP5.90
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline?
The IUPAC name of 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline (CID 132545338) is 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline?
The canonical SMILES for 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline is COc1ccc2nc(CC3c4ccccc4CCN3c3ccc(C)cc3)ccc2c1.
What is the InChIKey of 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline?
The InChIKey is ZGOXETGYZKKPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-19-7-11-23(12-8-19)29-16-15-20-5-3-4-6-25(20)27(29)18-22-10-9-21-17-24(30-2)13-14-26(21)28-22/h3-14,17,27H,15-16,18H2,1-2H3.
What are the key properties of 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline?
6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline has a molecular weight of 394.52 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]quinoline is sourced from PubChem (CID 132545338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).