8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one

C26H29N3O4 — CID 58172554

IUPAC8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(C)C(=O)CO)cc23)c1
InChIInChI=1S/C26H29N3O4/c1-4-19-10-8-11-20(13-19)29-26-21-14-25(24(32-3)15-22(21)27-17-28-26)33-12-7-5-6-9-18(2)23(31)16-30/h1,8,10-11,13-15,17-18,30H,5-7,9,12,16H2,2-3H3,(H,27,28,29)
InChIKeyCVHZYQKSIULRED-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.50
Rot. Bonds12

About 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one

8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one (PubChem CID 58172554) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one.

Molecular Properties

Compound Name8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
PubChem CID58172554
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(C)C(=O)CO)cc23)c1
InChIInChI=1S/C26H29N3O4/c1-4-19-10-8-11-20(13-19)29-26-21-14-25(24(32-3)15-22(21)27-17-28-26)33-12-7-5-6-9-18(2)23(31)16-30/h1,8,10-11,13-15,17-18,30H,5-7,9,12,16H2,2-3H3,(H,27,28,29)
InChIKeyCVHZYQKSIULRED-UHFFFAOYSA-N
XLogP4.50
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
CID 58172574
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino acetate
CID 143645942
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one?
The IUPAC name of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one (CID 58172554) is 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one.
What is the SMILES notation for 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one?
The canonical SMILES for 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(C)C(=O)CO)cc23)c1.
What is the InChIKey of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one?
The InChIKey is CVHZYQKSIULRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-19-10-8-11-20(13-19)29-26-21-14-25(24(32-3)15-22(21)27-17-28-26)33-12-7-5-6-9-18(2)23(31)16-30/h1,8,10-11,13-15,17-18,30H,5-7,9,12,16H2,2-3H3,(H,27,28,29).
What are the key properties of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one?
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one has a molecular weight of 447.54 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one is sourced from PubChem (CID 58172554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).