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

C39H39FN8O4 — CID 155630194

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

benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155630194) has the molecular formula C39H39FN8O4 and a molecular weight of 702.79 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155630194
• Molecular Formula: C39H39FN8O4
• Molecular Weight: 702.79 g/mol
• Exact Mass: 702.31
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cccc2cncc(-c3ncc4c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12
• InChI: InChI=1S/C39H39FN8O4/c1-25-7-5-10-27-18-42-19-31(33(25)27)35-34(40)36-32(20-43-35)37(45-38(44-36)50-16-6-13-46-22-30-17-29(46)24-51-30)47-14-15-48(28(21-47)11-12-41)39(49)52-23-26-8-3-2-4-9-26/h2-5,7-10,18-20,28-30H,6,11,13-17,21-24H2,1H3/t28-,29-,30-/m0/s1
• InChIKey: JHMLOQZHJKDEEJ-DTXPUJKBSA-N
• XLogP: 5.67
• TPSA: 129.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155630194) is benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc2cncc(-c3ncc4c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12.

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

The InChIKey is JHMLOQZHJKDEEJ-DTXPUJKBSA-N. The full InChI is InChI=1S/C39H39FN8O4/c1-25-7-5-10-27-18-42-19-31(33(25)27)35-34(40)36-32(20-43-35)37(45-38(44-36)50-16-6-13-46-22-30-17-29(46)24-51-30)47-14-15-48(28(21-47)11-12-41)39(49)52-23-26-8-3-2-4-9-26/h2-5,7-10,18-20,28-30H,6,11,13-17,21-24H2,1H3/t28-,29-,30-/m0/s1.

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

benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 702.79 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155630194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).