2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol

C26H27N3O3 — CID 56593815

IUPAC2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O
InChIInChI=1S/C26H27N3O3/c1-31-25-10-5-7-19(26(25)30)18-27-14-6-15-28-23-13-16-29-24-17-21(11-12-22(23)24)32-20-8-3-2-4-9-20/h2-5,7-13,16-17,27,30H,6,14-15,18H2,1H3,(H,28,29)
InChIKeyIFOOAQLHHCZTFQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.33
Rot. Bonds10

About 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol

2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol (PubChem CID 56593815) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol
PubChem CID56593815
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O
InChIInChI=1S/C26H27N3O3/c1-31-25-10-5-7-19(26(25)30)18-27-14-6-15-28-23-13-16-29-24-17-21(11-12-22(23)24)32-20-8-3-2-4-9-20/h2-5,7-13,16-17,27,30H,6,14-15,18H2,1H3,(H,28,29)
InChIKeyIFOOAQLHHCZTFQ-UHFFFAOYSA-N
XLogP5.33
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol (CID 56593815) is 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol is COc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O.
What is the InChIKey of 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol?
The InChIKey is IFOOAQLHHCZTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-31-25-10-5-7-19(26(25)30)18-27-14-6-15-28-23-13-16-29-24-17-21(11-12-22(23)24)32-20-8-3-2-4-9-20/h2-5,7-13,16-17,27,30H,6,14-15,18H2,1H3,(H,28,29).
What are the key properties of 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol?
2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol has a molecular weight of 429.52 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[3-[(7-phenoxyquinolin-4-yl)amino]propylamino]methyl]phenol is sourced from PubChem (CID 56593815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).