benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate

C38H36ClFN8O4 — CID 155629921

IUPACbenzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CC[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H36ClFN8O4/c39-31-9-4-8-25-17-42-18-29(32(25)31)34-33(40)35-30(19-43-34)36(45-37(44-35)50-15-5-12-46-21-28-16-27(46)23-51-28)47-13-14-48(26(20-47)10-11-41)38(49)52-22-24-6-2-1-3-7-24/h1-4,6-9,17-19,26-28H,5,10,12-16,20-23H2/t26-,27-,28-/m0/s1
InChIKeyVTWILVKFBOXOAN-KCHLEUMXSA-N
MW723.21 g/mol
LogP6.02
Rot. Bonds10

About benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 155629921) has the molecular formula C38H36ClFN8O4 and a molecular weight of 723.21 g/mol. Its IUPAC name is benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate
PubChem CID155629921
Molecular FormulaC38H36ClFN8O4
Molecular Weight723.21 g/mol
Exact Mass722.25
IUPAC Namebenzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CC[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H36ClFN8O4/c39-31-9-4-8-25-17-42-18-29(32(25)31)34-33(40)35-30(19-43-34)36(45-37(44-35)50-15-5-12-46-21-28-16-27(46)23-51-28)47-13-14-48(26(20-47)10-11-41)38(49)52-22-24-6-2-1-3-7-24/h1-4,6-9,17-19,26-28H,5,10,12-16,20-23H2/t26-,27-,28-/m0/s1
InChIKeyVTWILVKFBOXOAN-KCHLEUMXSA-N
XLogP6.02
TPSA129.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.21
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate (CID 155629921) is benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate is N#CC[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 (2S)-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-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is VTWILVKFBOXOAN-KCHLEUMXSA-N. The full InChI is InChI=1S/C38H36ClFN8O4/c39-31-9-4-8-25-17-42-18-29(32(25)31)34-33(40)35-30(19-43-34)36(45-37(44-35)50-15-5-12-46-21-28-16-27(46)23-51-28)47-13-14-48(26(20-47)10-11-41)38(49)52-22-24-6-2-1-3-7-24/h1-4,6-9,17-19,26-28H,5,10,12-16,20-23H2/t26-,27-,28-/m0/s1.
What are the key properties of benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate?
benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 723.21 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-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-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155629921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).