7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid

C24H25N3O5 — CID 25026628

IUPAC7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
SMILESC#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)ccc1O
InChIInChI=1S/C24H25N3O5/c1-3-16-12-17(9-10-20(16)28)27-24-18-13-22(21(31-2)14-19(18)25-15-26-24)32-11-7-5-4-6-8-23(29)30/h1,9-10,12-15,28H,4-8,11H2,2H3,(H,29,30)(H,25,26,27)
InChIKeyBLIAMRZWXOKGLP-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.48
Rot. Bonds11

About 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid

7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid (PubChem CID 25026628) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
PubChem CID25026628
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
SMILESC#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)ccc1O
InChIInChI=1S/C24H25N3O5/c1-3-16-12-17(9-10-20(16)28)27-24-18-13-22(21(31-2)14-19(18)25-15-26-24)32-11-7-5-4-6-8-23(29)30/h1,9-10,12-15,28H,4-8,11H2,2H3,(H,29,30)(H,25,26,27)
InChIKeyBLIAMRZWXOKGLP-UHFFFAOYSA-N
XLogP4.48
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 66755705
7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 68728406
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
The IUPAC name of 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid (CID 25026628) is 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
The canonical SMILES for 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid is C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)ccc1O.
What is the InChIKey of 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
The InChIKey is BLIAMRZWXOKGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-16-12-17(9-10-20(16)28)27-24-18-13-22(21(31-2)14-19(18)25-15-26-24)32-11-7-5-4-6-8-23(29)30/h1,9-10,12-15,28H,4-8,11H2,2H3,(H,29,30)(H,25,26,27).
What are the key properties of 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid has a molecular weight of 435.48 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid is sourced from PubChem (CID 25026628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).