tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C42H57N7O5Si — CID 140851399

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 140851399) has the molecular formula C42H57N7O5Si and a molecular weight of 768.05 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 140851399
• Molecular Formula: C42H57N7O5Si
• Molecular Weight: 768.05 g/mol
• Exact Mass: 767.42
• IUPAC Name: tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C42H57N7O5Si/c1-10-37(50)48-23-22-47(25-30(48)18-20-43)38-34-19-21-46(36-17-13-15-29-14-11-12-16-33(29)36)27-35(34)44-39(45-38)52-28-31-24-32(54-55(8,9)42(5,6)7)26-49(31)40(51)53-41(2,3)4/h10-17,30-32H,1,18-19,21-28H2,2-9H3/t30?,31-,32+/m0/s1
• InChIKey: YMJPXLJSHLQVFK-XXWVNBFBSA-N
• XLogP: 7.09
• TPSA: 124.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.05
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 140851399) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is YMJPXLJSHLQVFK-XXWVNBFBSA-N. The full InChI is InChI=1S/C42H57N7O5Si/c1-10-37(50)48-23-22-47(25-30(48)18-20-43)38-34-19-21-46(36-17-13-15-29-14-11-12-16-33(29)36)27-35(34)44-39(45-38)52-28-31-24-32(54-55(8,9)42(5,6)7)26-49(31)40(51)53-41(2,3)4/h10-17,30-32H,1,18-19,21-28H2,2-9H3/t30?,31-,32+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 768.05 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140851399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).