3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide

C23H35IN5O4- — CID 146890251

About 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide

3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide (PubChem CID 146890251) has the molecular formula C23H35IN5O4- and a molecular weight of 572.47 g/mol. Its IUPAC name is 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide.

Molecular Properties

• Compound Name: 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide
• PubChem CID: 146890251
• Molecular Formula: C23H35IN5O4-
• Molecular Weight: 572.47 g/mol
• Exact Mass: 572.17
• IUPAC Name: 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide
• SMILES: CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N[C@H]([I-]O)C(C)C
• InChI: InChI=1S/C23H35IN5O4/c1-4-5-6-7-8-18-23(25-13-11-20(30)27-22(24-32)16(2)3)29-14-12-17(15-19(29)26-18)9-10-21(31)28-33/h9-10,12,14-16,22,25,32-33H,4-8,11,13H2,1-3H3,(H,27,30)(H,28,31)/q-1/b10-9+/t22-/m0/s1
• InChIKey: LMWQOZTUIPUWAZ-CZQLGGELSA-N
• XLogP: -0.13
• TPSA: 127.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide?

The IUPAC name of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide (CID 146890251) is 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide.

What is the SMILES notation for 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide?

The canonical SMILES for 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide is CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N[C@H]([I-]O)C(C)C.

What is the InChIKey of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide?

The InChIKey is LMWQOZTUIPUWAZ-CZQLGGELSA-N. The full InChI is InChI=1S/C23H35IN5O4/c1-4-5-6-7-8-18-23(25-13-11-20(30)27-22(24-32)16(2)3)29-14-12-17(15-19(29)26-18)9-10-21(31)28-33/h9-10,12,14-16,22,25,32-33H,4-8,11,13H2,1-3H3,(H,27,30)(H,28,31)/q-1/b10-9+/t22-/m0/s1.

What are the key properties of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide?

3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide has a molecular weight of 572.47 g/mol, XLogP of -0.13, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide is sourced from PubChem (CID 146890251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).