2-methylpropyl 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]propanoate

C37H36F4N6O6 — CID 146615032

About 2-methylpropyl 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]propanoate

2-methylpropyl 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]propanoate (PubChem CID 146615032) has the molecular formula C37H36F4N6O6 and a molecular weight of 736.72 g/mol. Its IUPAC name is 2-methylpropyl 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]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 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]propanoate
• PubChem CID: 146615032
• Molecular Formula: C37H36F4N6O6
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.26
• IUPAC Name: 2-methylpropyl 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]propanoate
• SMILES: Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCC(C)C
• InChI: InChI=1S/C37H36F4N6O6/c1-20(2)18-53-35(50)27(44-33(48)31-21(3)14-23(16-26(31)38)46-12-13-52-19-30(46)37(39,40)41)15-22-7-8-28(32-24(22)6-5-10-43-32)47-34(49)25-9-11-42-17-29(25)45(4)36(47)51/h5-11,14,16-17,20,27,30H,12-13,15,18-19H2,1-4H3,(H,44,48)/t27?,30-/m1/s1
• InChIKey: VLWICZDWNAOMGR-DINWUYGQSA-N
• XLogP: 4.39
• TPSA: 137.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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]propanoate?

The IUPAC name of 2-methylpropyl 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]propanoate (CID 146615032) is 2-methylpropyl 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]propanoate.

What is the SMILES notation for 2-methylpropyl 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]propanoate?

The canonical SMILES for 2-methylpropyl 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]propanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl 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]propanoate?

The InChIKey is VLWICZDWNAOMGR-DINWUYGQSA-N. The full InChI is InChI=1S/C37H36F4N6O6/c1-20(2)18-53-35(50)27(44-33(48)31-21(3)14-23(16-26(31)38)46-12-13-52-19-30(46)37(39,40)41)15-22-7-8-28(32-24(22)6-5-10-43-32)47-34(49)25-9-11-42-17-29(25)45(4)36(47)51/h5-11,14,16-17,20,27,30H,12-13,15,18-19H2,1-4H3,(H,44,48)/t27?,30-/m1/s1.

What are the key properties of 2-methylpropyl 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]propanoate?

2-methylpropyl 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]propanoate has a molecular weight of 736.72 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 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]propanoate is sourced from PubChem (CID 146615032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).