N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide

C30H31N7O4 — CID 134156856

IUPACN-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide
SMILESCOc1cc(Nc2ncnc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C30H31N7O4/c1-40-28-18-22(13-15-27(28)41-23-9-5-4-6-10-23)33-30-24-17-21(12-14-25(24)31-20-32-30)26-19-37(36-34-26)16-8-3-2-7-11-29(38)35-39/h4-6,9-10,12-15,17-20,39H,2-3,7-8,11,16H2,1H3,(H,35,38)(H,31,32,33)
InChIKeyNCUZLDZWYWPMHU-UHFFFAOYSA-N
MW553.62 g/mol
LogP5.89
Rot. Bonds13

About N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide

N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide (PubChem CID 134156856) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide
PubChem CID134156856
Molecular FormulaC30H31N7O4
Molecular Weight553.62 g/mol
Exact Mass553.24
IUPAC NameN-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide
SMILESCOc1cc(Nc2ncnc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C30H31N7O4/c1-40-28-18-22(13-15-27(28)41-23-9-5-4-6-10-23)33-30-24-17-21(12-14-25(24)31-20-32-30)26-19-37(36-34-26)16-8-3-2-7-11-29(38)35-39/h4-6,9-10,12-15,17-20,39H,2-3,7-8,11,16H2,1H3,(H,35,38)(H,31,32,33)
InChIKeyNCUZLDZWYWPMHU-UHFFFAOYSA-N
XLogP5.89
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.89
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-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide?
The IUPAC name of N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide (CID 134156856) is N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide.
What is the SMILES notation for N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide?
The canonical SMILES for N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide is COc1cc(Nc2ncnc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide?
The InChIKey is NCUZLDZWYWPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-40-28-18-22(13-15-27(28)41-23-9-5-4-6-10-23)33-30-24-17-21(12-14-25(24)31-20-32-30)26-19-37(36-34-26)16-8-3-2-7-11-29(38)35-39/h4-6,9-10,12-15,17-20,39H,2-3,7-8,11,16H2,1H3,(H,35,38)(H,31,32,33).
What are the key properties of N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide?
N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide has a molecular weight of 553.62 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]triazol-1-yl]heptanamide is sourced from PubChem (CID 134156856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).