2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide

C28H32N4O10 — CID 25225113

IUPAC2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H26N4O4.C4H6O6/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30;5-1(3(7)8)2(6)4(9)10/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNVABJQJNTPCROO-UHFFFAOYSA-N
MW584.58 g/mol
LogP2.08
Rot. Bonds14

About 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide

2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (PubChem CID 25225113) has the molecular formula C28H32N4O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
PubChem CID25225113
Molecular FormulaC28H32N4O10
Molecular Weight584.58 g/mol
Exact Mass584.21
IUPAC Name2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H26N4O4.C4H6O6/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30;5-1(3(7)8)2(6)4(9)10/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNVABJQJNTPCROO-UHFFFAOYSA-N
XLogP2.08
TPSA220.66 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 52.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino acetate
CID 143645942
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
CID 58172574
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (CID 25225113) is 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The InChIKey is NVABJQJNTPCROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.C4H6O6/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30;5-1(3(7)8)2(6)4(9)10/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide has a molecular weight of 584.58 g/mol, XLogP of 2.08, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is sourced from PubChem (CID 25225113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).