2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide

C34H41N5O6 — CID 71089076

IUPAC2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Oc2ccc(Nc3c(N)cnc4cc(OCCCN5CC(C)OC(C)C5)c(OC)cc34)cc2)cc1
InChIInChI=1S/C34H41N5O6/c1-22-19-39(20-23(2)44-22)14-5-15-42-32-17-30-28(16-31(32)41-4)34(29(35)18-37-30)38-24-6-8-26(9-7-24)45-27-12-10-25(11-13-27)43-21-33(40)36-3/h6-13,16-18,22-23H,5,14-15,19-21,35H2,1-4H3,(H,36,40)(H,37,38)
InChIKeyFORMFBWBWJCUIB-UHFFFAOYSA-N
MW615.73 g/mol
LogP5.36
Rot. Bonds13

About 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide

2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide (PubChem CID 71089076) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide
PubChem CID71089076
Molecular FormulaC34H41N5O6
Molecular Weight615.73 g/mol
Exact Mass615.31
IUPAC Name2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Oc2ccc(Nc3c(N)cnc4cc(OCCCN5CC(C)OC(C)C5)c(OC)cc34)cc2)cc1
InChIInChI=1S/C34H41N5O6/c1-22-19-39(20-23(2)44-22)14-5-15-42-32-17-30-28(16-31(32)41-4)34(29(35)18-37-30)38-24-6-8-26(9-7-24)45-27-12-10-25(11-13-27)43-21-33(40)36-3/h6-13,16-18,22-23H,5,14-15,19-21,35H2,1-4H3,(H,36,40)(H,37,38)
InChIKeyFORMFBWBWJCUIB-UHFFFAOYSA-N
XLogP5.36
TPSA129.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide (CID 71089076) is 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Oc2ccc(Nc3c(N)cnc4cc(OCCCN5CC(C)OC(C)C5)c(OC)cc34)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide?
The InChIKey is FORMFBWBWJCUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-22-19-39(20-23(2)44-22)14-5-15-42-32-17-30-28(16-31(32)41-4)34(29(35)18-37-30)38-24-6-8-26(9-7-24)45-27-12-10-25(11-13-27)43-21-33(40)36-3/h6-13,16-18,22-23H,5,14-15,19-21,35H2,1-4H3,(H,36,40)(H,37,38).
What are the key properties of 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide?
2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide has a molecular weight of 615.73 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-amino-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-methylacetamide is sourced from PubChem (CID 71089076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).