benzyl (2S)-4-[7-(8-chloronaphthalen-1-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

C39H37ClFN7O4 — CID 155629915

IUPACbenzyl (2S)-4-[7-(8-chloronaphthalen-1-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(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C39H37ClFN7O4/c40-32-12-5-10-26-9-4-11-30(33(26)32)35-34(41)36-31(20-43-35)37(45-38(44-36)50-18-6-15-46-22-29-19-28(46)24-51-29)47-16-17-48(27(21-47)13-14-42)39(49)52-23-25-7-2-1-3-8-25/h1-5,7-12,20,27-29H,6,13,15-19,21-24H2/t27-,28-,29-/m0/s1
InChIKeyIJIJRCPXWOEQSB-AWCRTANDSA-N
MW722.22 g/mol
LogP6.62
Rot. Bonds10

About benzyl (2S)-4-[7-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 155629915) has the molecular formula C39H37ClFN7O4 and a molecular weight of 722.22 g/mol. Its IUPAC name is benzyl (2S)-4-[7-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 CID155629915
Molecular FormulaC39H37ClFN7O4
Molecular Weight722.22 g/mol
Exact Mass721.26
IUPAC Namebenzyl (2S)-4-[7-(8-chloronaphthalen-1-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(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C39H37ClFN7O4/c40-32-12-5-10-26-9-4-11-30(33(26)32)35-34(41)36-31(20-43-35)37(45-38(44-36)50-18-6-15-46-22-29-19-28(46)24-51-29)47-16-17-48(27(21-47)13-14-42)39(49)52-23-25-7-2-1-3-8-25/h1-5,7-12,20,27-29H,6,13,15-19,21-24H2/t27-,28-,29-/m0/s1
InChIKeyIJIJRCPXWOEQSB-AWCRTANDSA-N
XLogP6.62
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S)-4-[7-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 155629915) is benzyl (2S)-4-[7-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[7-(8-chloronaphthalen-1-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 IJIJRCPXWOEQSB-AWCRTANDSA-N. The full InChI is InChI=1S/C39H37ClFN7O4/c40-32-12-5-10-26-9-4-11-30(33(26)32)35-34(41)36-31(20-43-35)37(45-38(44-36)50-18-6-15-46-22-29-19-28(46)24-51-29)47-16-17-48(27(21-47)13-14-42)39(49)52-23-25-7-2-1-3-8-25/h1-5,7-12,20,27-29H,6,13,15-19,21-24H2/t27-,28-,29-/m0/s1.
What are the key properties of benzyl (2S)-4-[7-(8-chloronaphthalen-1-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-(8-chloronaphthalen-1-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 722.22 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[7-(8-chloronaphthalen-1-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 155629915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).