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

C37H40FN7O3 — CID 140851525

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

benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851525) has the molecular formula C37H40FN7O3 and a molecular weight of 649.77 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 140851525
• Molecular Formula: C37H40FN7O3
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.32
• IUPAC Name: benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H40FN7O3/c1-39-20-30-22-44(17-18-45(30)37(46)48-24-26-9-4-3-5-10-26)35-32-15-16-43(34-14-8-12-27-11-6-7-13-31(27)34)23-33(32)40-36(41-35)47-25-29-19-28(38)21-42(29)2/h3-14,28-30H,15-25H2,2H3/t28-,29+,30?/m1/s1
• InChIKey: NURYKRYNVYIKPV-RAVAVGQKSA-N
• XLogP: 5.36
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851525) is benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

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

The InChIKey is NURYKRYNVYIKPV-RAVAVGQKSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-39-20-30-22-44(17-18-45(30)37(46)48-24-26-9-4-3-5-10-26)35-32-15-16-43(34-14-8-12-27-11-6-7-13-31(27)34)23-33(32)40-36(41-35)47-25-29-19-28(38)21-42(29)2/h3-14,28-30H,15-25H2,2H3/t28-,29+,30?/m1/s1.

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

benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 649.77 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).