benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C40H51ClF3N7O4Si — CID 140851793

About benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851793) has the molecular formula C40H51ClF3N7O4Si and a molecular weight of 814.43 g/mol. Its IUPAC name is benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 140851793
• Molecular Formula: C40H51ClF3N7O4Si
• Molecular Weight: 814.43 g/mol
• Exact Mass: 813.34
• IUPAC Name: benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H51ClF3N7O4Si/c1-39(2,3)56(6,7)55-30-20-28(48(5)23-30)26-53-37-46-33-24-49(34-15-11-14-32(41)35(34)40(42,43)44)17-16-31(33)36(47-37)50-18-19-51(29(22-50)21-45-4)38(52)54-25-27-12-9-8-10-13-27/h8-15,28-30H,16-26H2,1-3,5-7H3/t28-,29-,30+/m0/s1
• InChIKey: WUKQORFUHRRYSL-OIFRRMEBSA-N
• XLogP: 7.93
• TPSA: 87.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.43
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851793) is benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is WUKQORFUHRRYSL-OIFRRMEBSA-N. The full InChI is InChI=1S/C40H51ClF3N7O4Si/c1-39(2,3)56(6,7)55-30-20-28(48(5)23-30)26-53-37-46-33-24-49(34-15-11-14-32(41)35(34)40(42,43)44)17-16-31(33)36(47-37)50-18-19-51(29(22-50)21-45-4)38(52)54-25-27-12-9-8-10-13-27/h8-15,28-30H,16-26H2,1-3,5-7H3/t28-,29-,30+/m0/s1.

What are the key properties of benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 814.43 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methoxy]-7-[3-chloro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).