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

C36H38FN7O3 — CID 140851401

About benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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-fluoropyrrolidin-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 140851401) has the molecular formula C36H38FN7O3 and a molecular weight of 635.74 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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-fluoropyrrolidin-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: 140851401
• Molecular Formula: C36H38FN7O3
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.30
• IUPAC Name: benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H38FN7O3/c1-38-20-29-21-43(16-17-44(29)36(45)47-23-25-8-3-2-4-9-25)34-31-14-15-42(33-13-7-11-26-10-5-6-12-30(26)33)22-32(31)40-35(41-34)46-24-28-18-27(37)19-39-28/h2-13,27-29,39H,14-24H2/t27-,28+,29?/m1/s1
• InChIKey: DKPVNIDWMPBUEE-PEIRWHMSSA-N
• XLogP: 5.02
• TPSA: 87.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851401) is benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-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)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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 DKPVNIDWMPBUEE-PEIRWHMSSA-N. The full InChI is InChI=1S/C36H38FN7O3/c1-38-20-29-21-43(16-17-44(29)36(45)47-23-25-8-3-2-4-9-25)34-31-14-15-42(33-13-7-11-26-10-5-6-12-30(26)33)22-32(31)40-35(41-34)46-24-28-18-27(37)19-39-28/h2-13,27-29,39H,14-24H2/t27-,28+,29?/m1/s1.

What are the key properties of benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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-fluoropyrrolidin-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 635.74 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[(2S,4R)-4-fluoropyrrolidin-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 140851401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).