[1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium

C39H39F4N6O9+ — CID 152990571

About [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium

[1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium (PubChem CID 152990571) has the molecular formula C39H39F4N6O9+ and a molecular weight of 811.77 g/mol. Its IUPAC name is [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium.

Molecular Properties

• Compound Name: [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium
• PubChem CID: 152990571
• Molecular Formula: C39H39F4N6O9+
• Molecular Weight: 811.77 g/mol
• Exact Mass: 811.27
• IUPAC Name: [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium
• SMILES: [H]/[O+]=C(\OC(C)C)OC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C39H38F4N6O9/c1-20(2)56-38(54)58-22(4)57-36(52)28(46-34(50)32-21(3)15-24(17-27(32)40)48-13-14-55-19-31(48)39(41,42)43)16-23-8-9-29(33-25(23)7-6-11-45-33)49-35(51)26-10-12-44-18-30(26)47(5)37(49)53/h6-12,15,17-18,20,22,28,31H,13-14,16,19H2,1-5H3,(H,46,50)/p+1/t22?,28-,31+/m0/s1
• InChIKey: UWEOMIQVEQDFHP-RVVKAKCISA-O
• XLogP: 3.98
• TPSA: 177.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium?

The IUPAC name of [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium (CID 152990571) is [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium.

What is the SMILES notation for [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium?

The canonical SMILES for [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium is [H]/[O+]=C(\OC(C)C)OC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium?

The InChIKey is UWEOMIQVEQDFHP-RVVKAKCISA-O. The full InChI is InChI=1S/C39H38F4N6O9/c1-20(2)56-38(54)58-22(4)57-36(52)28(46-34(50)32-21(3)15-24(17-27(32)40)48-13-14-55-19-31(48)39(41,42)43)16-23-8-9-29(33-25(23)7-6-11-45-33)49-35(51)26-10-12-44-18-30(26)47(5)37(49)53/h6-12,15,17-18,20,22,28,31H,13-14,16,19H2,1-5H3,(H,46,50)/p+1/t22?,28-,31+/m0/s1.

What are the key properties of [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium?

[1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium has a molecular weight of 811.77 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxyethoxy-propan-2-yloxymethylidene]oxidanium is sourced from PubChem (CID 152990571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).