benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C38H37ClFN7O4 — CID 155629889

IUPACbenzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)N(C)C1
InChIInChI=1S/C38H37ClFN7O4/c1-45-21-28(49-2)18-27(45)23-50-37-43-35-30(19-42-34(33(35)40)29-12-6-10-25-11-7-13-31(39)32(25)29)36(44-37)46-16-17-47(26(20-46)14-15-41)38(48)51-22-24-8-4-3-5-9-24/h3-13,19,26-28H,14,16-18,20-23H2,1-2H3/t26-,27-,28+/m0/s1
InChIKeyNUJRVIHLBNOKHV-HZFUHODCSA-N
MW710.21 g/mol
LogP6.48
Rot. Bonds9

About benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 155629889) has the molecular formula C38H37ClFN7O4 and a molecular weight of 710.21 g/mol. Its IUPAC name is benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]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-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID155629889
Molecular FormulaC38H37ClFN7O4
Molecular Weight710.21 g/mol
Exact Mass709.26
IUPAC Namebenzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)N(C)C1
InChIInChI=1S/C38H37ClFN7O4/c1-45-21-28(49-2)18-27(45)23-50-37-43-35-30(19-42-34(33(35)40)29-12-6-10-25-11-7-13-31(39)32(25)29)36(44-37)46-16-17-47(26(20-46)14-15-41)38(48)51-22-24-8-4-3-5-9-24/h3-13,19,26-28H,14,16-18,20-23H2,1-2H3/t26-,27-,28+/m0/s1
InChIKeyNUJRVIHLBNOKHV-HZFUHODCSA-N
XLogP6.48
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.21
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]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-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]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-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 155629889) is benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]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-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]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-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CO[C@@H]1C[C@@H](COc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)N(C)C1.
What is the InChIKey of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is NUJRVIHLBNOKHV-HZFUHODCSA-N. The full InChI is InChI=1S/C38H37ClFN7O4/c1-45-21-28(49-2)18-27(45)23-50-37-43-35-30(19-42-34(33(35)40)29-12-6-10-25-11-7-13-31(39)32(25)29)36(44-37)46-16-17-47(26(20-46)14-15-41)38(48)51-22-24-8-4-3-5-9-24/h3-13,19,26-28H,14,16-18,20-23H2,1-2H3/t26-,27-,28+/m0/s1.
What are the key properties of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 710.21 g/mol, XLogP of 6.48, 9 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-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155629889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).