N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C28H28N6O4 — CID 140586880

IUPACN-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCc1ccc(-c2cn3nc(NC(=O)c4cccc(/C=C/C(=O)NO)c4)ccc3n2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C28H28N6O4/c1-17-8-10-19(15-21(17)30-27(37)28(2,3)4)22-16-34-24(29-22)12-11-23(32-34)31-26(36)20-7-5-6-18(14-20)9-13-25(35)33-38/h5-16,38H,1-4H3,(H,30,37)(H,33,35)(H,31,32,36)/b13-9+
InChIKeyIWPBHNDTGSXPQL-UKTHLTGXSA-N
MW512.57 g/mol
LogP4.46
Rot. Bonds6

About N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 140586880) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID140586880
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC NameN-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCc1ccc(-c2cn3nc(NC(=O)c4cccc(/C=C/C(=O)NO)c4)ccc3n2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C28H28N6O4/c1-17-8-10-19(15-21(17)30-27(37)28(2,3)4)22-16-34-24(29-22)12-11-23(32-34)31-26(36)20-7-5-6-18(14-20)9-13-25(35)33-38/h5-16,38H,1-4H3,(H,30,37)(H,33,35)(H,31,32,36)/b13-9+
InChIKeyIWPBHNDTGSXPQL-UKTHLTGXSA-N
XLogP4.46
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 140586880) is N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is Cc1ccc(-c2cn3nc(NC(=O)c4cccc(/C=C/C(=O)NO)c4)ccc3n2)cc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is IWPBHNDTGSXPQL-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-17-8-10-19(15-21(17)30-27(37)28(2,3)4)22-16-34-24(29-22)12-11-23(32-34)31-26(36)20-7-5-6-18(14-20)9-13-25(35)33-38/h5-16,38H,1-4H3,(H,30,37)(H,33,35)(H,31,32,36)/b13-9+.
What are the key properties of N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 140586880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).