benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C41H52F3N9O4Si — CID 140851576

About benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851576) has the molecular formula C41H52F3N9O4Si and a molecular weight of 820.01 g/mol. Its IUPAC name is benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 140851576
• Molecular Formula: C41H52F3N9O4Si
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.39
• IUPAC Name: benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H52F3N9O4Si/c1-45-21-31-24-51(17-18-52(31)40(54)57-26-29-9-7-6-8-10-29)38-32-14-16-50(25-35(32)47-39(48-38)56-27-30-13-15-49(2)23-30)37-33-22-46-53(28-55-19-20-58(3,4)5)36(33)12-11-34(37)41(42,43)44/h6-12,22,30-31H,13-21,23-28H2,2-5H3/t30-,31?/m1/s1
• InChIKey: HLTUVLXVDMFXGJ-PBBFAOSKSA-N
• XLogP: 6.80
• TPSA: 105.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851576) is benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is HLTUVLXVDMFXGJ-PBBFAOSKSA-N. The full InChI is InChI=1S/C41H52F3N9O4Si/c1-45-21-31-24-51(17-18-52(31)40(54)57-26-29-9-7-6-8-10-29)38-32-14-16-50(25-35(32)47-39(48-38)56-27-30-13-15-49(2)23-30)37-33-22-46-53(28-55-19-20-58(3,4)5)36(33)12-11-34(37)41(42,43)44/h6-12,22,30-31H,13-21,23-28H2,2-5H3/t30-,31?/m1/s1.

What are the key properties of benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 820.01 g/mol, XLogP of 6.80, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(isocyanomethyl)-4-[2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140851576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).