[[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate

C29H28F3N3O6 — CID 87999500

About [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate

[[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87999500) has the molecular formula C29H28F3N3O6 and a molecular weight of 571.55 g/mol. Its IUPAC name is [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87999500
• Molecular Formula: C29H28F3N3O6
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.19
• IUPAC Name: [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1
• InChI: InChI=1S/C29H28F3N3O6/c1-17-13-19(21-5-2-3-6-23(21)33-17)16-39-20-9-7-18(8-10-20)25(36)34-24-15-28(11-4-12-40-28)14-22(24)26(37)35-41-27(38)29(30,31)32/h2-3,5-10,13,22,24H,4,11-12,14-16H2,1H3,(H,34,36)(H,35,37)/t22-,24+,28-/m0/s1
• InChIKey: IFQPSEZLKYNILU-SAYMBASOSA-N
• XLogP: 4.32
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate (CID 87999500) is [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate is Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1.

What is the InChIKey of [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is IFQPSEZLKYNILU-SAYMBASOSA-N. The full InChI is InChI=1S/C29H28F3N3O6/c1-17-13-19(21-5-2-3-6-23(21)33-17)16-39-20-9-7-18(8-10-20)25(36)34-24-15-28(11-4-12-40-28)14-22(24)26(37)35-41-27(38)29(30,31)32/h2-3,5-10,13,22,24H,4,11-12,14-16H2,1H3,(H,34,36)(H,35,37)/t22-,24+,28-/m0/s1.

What are the key properties of [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate?

[[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 571.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(5S,7S,8R)-8-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-oxaspiro[4.4]nonane-7-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87999500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).