N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide

C24H28Cl2N6O4 — CID 170612628

About N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide

N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide (PubChem CID 170612628) has the molecular formula C24H28Cl2N6O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide.

Molecular Properties

• Compound Name: N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide
• PubChem CID: 170612628
• Molecular Formula: C24H28Cl2N6O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide
• SMILES: CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)N2CC3(CN(C/C(N)=N\O)C3)C2)c1
• InChI: InChI=1S/C24H28Cl2N6O4/c1-2-19(36-22-18(26)7-17(25)9-29-22)21(33)28-8-15-4-3-5-16(6-15)23(34)32-13-24(14-32)11-31(12-24)10-20(27)30-35/h3-7,9,19,35H,2,8,10-14H2,1H3,(H2,27,30)(H,28,33)
• InChIKey: UHIILLUSYRQLOM-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 133.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide?

The IUPAC name of N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide (CID 170612628) is N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide.

What is the SMILES notation for N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide?

The canonical SMILES for N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide is CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)N2CC3(CN(C/C(N)=N\O)C3)C2)c1.

What is the InChIKey of N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide?

The InChIKey is UHIILLUSYRQLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O4/c1-2-19(36-22-18(26)7-17(25)9-29-22)21(33)28-8-15-4-3-5-16(6-15)23(34)32-13-24(14-32)11-31(12-24)10-20(27)30-35/h3-7,9,19,35H,2,8,10-14H2,1H3,(H2,27,30)(H,28,33).

What are the key properties of N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide?

N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide has a molecular weight of 535.43 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide is sourced from PubChem (CID 170612628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).