benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C38H36ClFN8O4 — CID 155630278

About benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630278) has the molecular formula C38H36ClFN8O4 and a molecular weight of 723.21 g/mol. Its IUPAC name is benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630278
• Molecular Formula: C38H36ClFN8O4
• Molecular Weight: 723.21 g/mol
• Exact Mass: 722.25
• IUPAC Name: benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H36ClFN8O4/c1-41-17-27-20-47(12-13-48(27)38(49)52-22-24-7-3-2-4-8-24)36-30-19-43-34(29-18-42-16-25-9-5-10-31(39)32(25)29)33(40)35(30)44-37(45-36)50-14-6-11-46-21-28-15-26(46)23-51-28/h2-5,7-10,16,18-19,26-28H,6,11-15,17,20-23H2/t26-,27-,28-/m0/s1
• InChIKey: UASHIHQXTIAITM-KCHLEUMXSA-N
• XLogP: 6.02
• TPSA: 110.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.21
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630278) is benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is UASHIHQXTIAITM-KCHLEUMXSA-N. The full InChI is InChI=1S/C38H36ClFN8O4/c1-41-17-27-20-47(12-13-48(27)38(49)52-22-24-7-3-2-4-8-24)36-30-19-43-34(29-18-42-16-25-9-5-10-31(39)32(25)29)33(40)35(30)44-37(45-36)50-14-6-11-46-21-28-15-26(46)23-51-28/h2-5,7-10,16,18-19,26-28H,6,11-15,17,20-23H2/t26-,27-,28-/m0/s1.

What are the key properties of benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 723.21 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).