tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C44H44ClF2N7O5 — CID 154990639

IUPACtert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCC4(COC(=O)c5ccccc5)CCCN34)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C44H44ClF2N7O5/c1-43(2,3)59-42(56)53-22-21-52(24-29(53)16-19-48)39-32-23-49-37(31-12-7-11-27-13-14-33(46)35(45)34(27)31)36(47)38(32)50-41(51-39)57-25-30-15-18-44(17-8-20-54(30)44)26-58-40(55)28-9-5-4-6-10-28/h4-7,9-14,23,29-30H,8,15-18,20-22,24-26H2,1-3H3/t29-,30?,44?/m0/s1
InChIKeyQOIZIRWLOINRLY-BLXMBNTISA-N
MW824.33 g/mol
LogP8.35
Rot. Bonds9

About tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154990639) has the molecular formula C44H44ClF2N7O5 and a molecular weight of 824.33 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154990639
Molecular FormulaC44H44ClF2N7O5
Molecular Weight824.33 g/mol
Exact Mass823.31
IUPAC Nametert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCC4(COC(=O)c5ccccc5)CCCN34)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C44H44ClF2N7O5/c1-43(2,3)59-42(56)53-22-21-52(24-29(53)16-19-48)39-32-23-49-37(31-12-7-11-27-13-14-33(46)35(45)34(27)31)36(47)38(32)50-41(51-39)57-25-30-15-18-44(17-8-20-54(30)44)26-58-40(55)28-9-5-4-6-10-28/h4-7,9-14,23,29-30H,8,15-18,20-22,24-26H2,1-3H3/t29-,30?,44?/m0/s1
InChIKeyQOIZIRWLOINRLY-BLXMBNTISA-N
XLogP8.35
TPSA134.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.33
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[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 tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 154990639) is tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCC4(COC(=O)c5ccccc5)CCCN34)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is QOIZIRWLOINRLY-BLXMBNTISA-N. The full InChI is InChI=1S/C44H44ClF2N7O5/c1-43(2,3)59-42(56)53-22-21-52(24-29(53)16-19-48)39-32-23-49-37(31-12-7-11-27-13-14-33(46)35(45)34(27)31)36(47)38(32)50-41(51-39)57-25-30-15-18-44(17-8-20-54(30)44)26-58-40(55)28-9-5-4-6-10-28/h4-7,9-14,23,29-30H,8,15-18,20-22,24-26H2,1-3H3/t29-,30?,44?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 824.33 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-[[8-(benzoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154990639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).