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

C34H37F3N6O4 — CID 165377627

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

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 165377627) has the molecular formula C34H37F3N6O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 165377627
• Molecular Formula: C34H37F3N6O4
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.28
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H37F3N6O4/c1-38-18-25-19-42(15-16-43(25)33(44)47-20-23-9-4-3-5-10-23)31-27-22-45-30(26-12-6-7-13-28(26)34(35,36)37)17-29(27)39-32(40-31)46-21-24-11-8-14-41(24)2/h3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3/t24-,25+,30?/m1/s1
• InChIKey: QBRGNSYDBLVQPZ-SVYDGNIISA-N
• XLogP: 5.53
• TPSA: 84.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.53
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 (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 165377627) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

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

The InChIKey is QBRGNSYDBLVQPZ-SVYDGNIISA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-38-18-25-19-42(15-16-43(25)33(44)47-20-23-9-4-3-5-10-23)31-27-22-45-30(26-12-6-7-13-28(26)34(35,36)37)17-29(27)39-32(40-31)46-21-24-11-8-14-41(24)2/h3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3/t24-,25+,30?/m1/s1.

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

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 650.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165377627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).