[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C26H31BrN6O5 — CID 175680804

About [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680804) has the molecular formula C26H31BrN6O5 and a molecular weight of 587.48 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• PubChem CID: 175680804
• Molecular Formula: C26H31BrN6O5
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.15
• IUPAC Name: [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• SMILES: CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCC5(CCO5)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
• InChI: InChI=1S/C26H31BrN6O5/c1-28-20-11-17(14-29-15-20)24(34)32-7-2-3-19(16-32)30-23-21(12-18(27)13-22(23)33(36)37)25(35)31-8-4-26(5-9-31)6-10-38-26/h11-15,19,28,30H,2-10,16H2,1H3/t19-/m1/s1
• InChIKey: XIFAWTQVNUOOBY-LJQANCHMSA-N
• XLogP: 3.91
• TPSA: 129.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680804) is [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

What is the SMILES notation for [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The canonical SMILES for [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCC5(CCO5)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1.

What is the InChIKey of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The InChIKey is XIFAWTQVNUOOBY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31BrN6O5/c1-28-20-11-17(14-29-15-20)24(34)32-7-2-3-19(16-32)30-23-21(12-18(27)13-22(23)33(36)37)25(35)31-8-4-26(5-9-31)6-10-38-26/h11-15,19,28,30H,2-10,16H2,1H3/t19-/m1/s1.

What are the key properties of [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 587.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).