2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol

C42H48N6O4 — CID 90792711

IUPAC2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol
SMILESCOc1cc(-c2cnc3ccccc3c2)cc(CNCCCNCCNCCCNCc2cc(-c3cnc4ccccc4c3)cc(OC)c2O)c1O
InChIInChI=1S/C42H48N6O4/c1-51-39-23-31(33-19-29-9-3-5-11-37(29)47-27-33)21-35(41(39)49)25-45-15-7-13-43-17-18-44-14-8-16-46-26-36-22-32(24-40(52-2)42(36)50)34-20-30-10-4-6-12-38(30)48-28-34/h3-6,9-12,19-24,27-28,43-46,49-50H,7-8,13-18,25-26H2,1-2H3
InChIKeyTWILNXJAUYOLLG-UHFFFAOYSA-N
MW700.88 g/mol
LogP6.38
Rot. Bonds19

About 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol

2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol (PubChem CID 90792711) has the molecular formula C42H48N6O4 and a molecular weight of 700.88 g/mol. Its IUPAC name is 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol.

Molecular Properties

Compound Name2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol
PubChem CID90792711
Molecular FormulaC42H48N6O4
Molecular Weight700.88 g/mol
Exact Mass700.37
IUPAC Name2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol
SMILESCOc1cc(-c2cnc3ccccc3c2)cc(CNCCCNCCNCCCNCc2cc(-c3cnc4ccccc4c3)cc(OC)c2O)c1O
InChIInChI=1S/C42H48N6O4/c1-51-39-23-31(33-19-29-9-3-5-11-37(29)47-27-33)21-35(41(39)49)25-45-15-7-13-43-17-18-44-14-8-16-46-26-36-22-32(24-40(52-2)42(36)50)34-20-30-10-4-6-12-38(30)48-28-34/h3-6,9-12,19-24,27-28,43-46,49-50H,7-8,13-18,25-26H2,1-2H3
InChIKeyTWILNXJAUYOLLG-UHFFFAOYSA-N
XLogP6.38
TPSA132.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol with MolForge

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Related Compounds

Columbamine
CID 72310
Jatrorrhizine
CID 72323
Jatrorrhizine Chloride
CID 371256
Stepharanine
CID 10358881
Demethyleneberberine
CID 363209
Dehydroscoulerine
CID 14191590
N-[2-[5-[5-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 11204419
N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 11262146
N-[2-[5-[6-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]hexyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 11342706
N-[2-[5-[6-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]hexyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 11365750
2-Methoxy-6-[[3-[(7-phenoxy-4-quinolyl)amino]propylamino]methyl]phenol
CID 56593815
2-[[3-[[7-[3-(Dimethylamino)phenoxy]-4-quinolyl]amino]propylamino]methyl]-6-methoxy-phenol
CID 56593817

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol?
The IUPAC name of 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol (CID 90792711) is 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol.
What is the SMILES notation for 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol?
The canonical SMILES for 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol is COc1cc(-c2cnc3ccccc3c2)cc(CNCCCNCCNCCCNCc2cc(-c3cnc4ccccc4c3)cc(OC)c2O)c1O.
What is the InChIKey of 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol?
The InChIKey is TWILNXJAUYOLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O4/c1-51-39-23-31(33-19-29-9-3-5-11-37(29)47-27-33)21-35(41(39)49)25-45-15-7-13-43-17-18-44-14-8-16-46-26-36-22-32(24-40(52-2)42(36)50)34-20-30-10-4-6-12-38(30)48-28-34/h3-6,9-12,19-24,27-28,43-46,49-50H,7-8,13-18,25-26H2,1-2H3.
What are the key properties of 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol?
2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol has a molecular weight of 700.88 g/mol, XLogP of 6.38, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-[(2-hydroxy-3-methoxy-5-quinolin-3-ylphenyl)methylamino]propylamino]ethylamino]propylamino]methyl]-6-methoxy-4-quinolin-3-ylphenol is sourced from PubChem (CID 90792711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).