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

C27H29N3O4 — CID 56593948

IUPAC2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol
SMILESCOc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1
InChIInChI=1S/C27H29N3O4/c1-32-20-7-4-8-21(16-20)34-22-10-11-23-24(12-15-30-25(23)17-22)29-14-5-13-28-18-19-6-3-9-26(33-2)27(19)31/h3-4,6-12,15-17,28,31H,5,13-14,18H2,1-2H3,(H,29,30)
InChIKeyYCAZIZPVKFJVPA-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.34
Rot. Bonds11

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

2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol (PubChem CID 56593948) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol
PubChem CID56593948
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol
SMILESCOc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1
InChIInChI=1S/C27H29N3O4/c1-32-20-7-4-8-21(16-20)34-22-10-11-23-24(12-15-30-25(23)17-22)29-14-5-13-28-18-19-6-3-9-26(33-2)27(19)31/h3-4,6-12,15-17,28,31H,5,13-14,18H2,1-2H3,(H,29,30)
InChIKeyYCAZIZPVKFJVPA-UHFFFAOYSA-N
XLogP5.34
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol (CID 56593948) is 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol is COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1.
What is the InChIKey of 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol?
The InChIKey is YCAZIZPVKFJVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-32-20-7-4-8-21(16-20)34-22-10-11-23-24(12-15-30-25(23)17-22)29-14-5-13-28-18-19-6-3-9-26(33-2)27(19)31/h3-4,6-12,15-17,28,31H,5,13-14,18H2,1-2H3,(H,29,30).
What are the key properties of 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol?
2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol has a molecular weight of 459.55 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[3-[[7-(3-methoxyphenoxy)quinolin-4-yl]amino]propylamino]methyl]phenol is sourced from PubChem (CID 56593948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).