N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide

C29H29N7O4 — CID 134139706

IUPACN-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide
SMILESCOc1cc(Nc2ncnc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C29H29N7O4/c1-39-27-17-21(12-14-26(27)40-22-8-4-2-5-9-22)32-29-23-16-20(11-13-24(23)30-19-31-29)25-18-36(35-33-25)15-7-3-6-10-28(37)34-38/h2,4-5,8-9,11-14,16-19,38H,3,6-7,10,15H2,1H3,(H,34,37)(H,30,31,32)
InChIKeyVQLJIZZYDFSRTB-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.50
Rot. Bonds12

About N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide

N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide (PubChem CID 134139706) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide.

Molecular Properties

Compound NameN-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide
PubChem CID134139706
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC NameN-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide
SMILESCOc1cc(Nc2ncnc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C29H29N7O4/c1-39-27-17-21(12-14-26(27)40-22-8-4-2-5-9-22)32-29-23-16-20(11-13-24(23)30-19-31-29)25-18-36(35-33-25)15-7-3-6-10-28(37)34-38/h2,4-5,8-9,11-14,16-19,38H,3,6-7,10,15H2,1H3,(H,34,37)(H,30,31,32)
InChIKeyVQLJIZZYDFSRTB-UHFFFAOYSA-N
XLogP5.50
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide?
The IUPAC name of N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide (CID 134139706) is N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide.
What is the SMILES notation for N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide?
The canonical SMILES for N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide is COc1cc(Nc2ncnc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide?
The InChIKey is VQLJIZZYDFSRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-39-27-17-21(12-14-26(27)40-22-8-4-2-5-9-22)32-29-23-16-20(11-13-24(23)30-19-31-29)25-18-36(35-33-25)15-7-3-6-10-28(37)34-38/h2,4-5,8-9,11-14,16-19,38H,3,6-7,10,15H2,1H3,(H,34,37)(H,30,31,32).
What are the key properties of N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide?
N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide has a molecular weight of 539.60 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]hexanamide is sourced from PubChem (CID 134139706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).