tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C34H37F3N8O3 — CID 155630257

About tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630257) has the molecular formula C34H37F3N8O3 and a molecular weight of 662.72 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630257
• Molecular Formula: C34H37F3N8O3
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.29
• IUPAC Name: tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H37F3N8O3/c1-20-8-7-9-21-13-39-15-24(26(20)21)28-27(35)29-25(16-40-28)30(42-31(41-29)47-18-22-12-34(36,37)19-43(22)6)44-10-11-45(23(17-44)14-38-5)32(46)48-33(2,3)4/h7-9,13,15-16,22-23H,10-12,14,17-19H2,1-4,6H3/t22-,23-/m0/s1
• InChIKey: LTTQFOYOBDPITA-GOTSBHOMSA-N
• XLogP: 5.75
• TPSA: 101.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630257) is tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is LTTQFOYOBDPITA-GOTSBHOMSA-N. The full InChI is InChI=1S/C34H37F3N8O3/c1-20-8-7-9-21-13-39-15-24(26(20)21)28-27(35)29-25(16-40-28)30(42-31(41-29)47-18-22-12-34(36,37)19-43(22)6)44-10-11-45(23(17-44)14-38-5)32(46)48-33(2,3)4/h7-9,13,15-16,22-23H,10-12,14,17-19H2,1-4,6H3/t22-,23-/m0/s1.

What are the key properties of tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 662.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).