tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C36H38ClF2N7O3 — CID 154644028

IUPACtert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCC4CCCN43)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C36H38ClF2N7O3/c1-36(2,3)49-35(47)46-17-16-44(19-23(46)13-14-40)33-26-18-41-31(25-8-4-6-21-9-12-27(38)29(37)28(21)25)30(39)32(26)42-34(43-33)48-20-24-11-10-22-7-5-15-45(22)24/h4,6,8-9,12,18,22-24H,5,7,10-11,13,15-17,19-20H2,1-3H3/t22?,23-,24?/m0/s1
InChIKeyLOPYMXHWLOIAKF-WLXPTCNVSA-N
MW690.20 g/mol
LogP7.12
Rot. Bonds6

About tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154644028) has the molecular formula C36H38ClF2N7O3 and a molecular weight of 690.20 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154644028
Molecular FormulaC36H38ClF2N7O3
Molecular Weight690.20 g/mol
Exact Mass689.27
IUPAC Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCC4CCCN43)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C36H38ClF2N7O3/c1-36(2,3)49-35(47)46-17-16-44(19-23(46)13-14-40)33-26-18-41-31(25-8-4-6-21-9-12-27(38)29(37)28(21)25)30(39)32(26)42-34(43-33)48-20-24-11-10-22-7-5-15-45(22)24/h4,6,8-9,12,18,22-24H,5,7,10-11,13,15-17,19-20H2,1-3H3/t22?,23-,24?/m0/s1
InChIKeyLOPYMXHWLOIAKF-WLXPTCNVSA-N
XLogP7.12
TPSA107.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)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 tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 154644028) is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCC4CCCN43)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is LOPYMXHWLOIAKF-WLXPTCNVSA-N. The full InChI is InChI=1S/C36H38ClF2N7O3/c1-36(2,3)49-35(47)46-17-16-44(19-23(46)13-14-40)33-26-18-41-31(25-8-4-6-21-9-12-27(38)29(37)28(21)25)30(39)32(26)42-34(43-33)48-20-24-11-10-22-7-5-15-45(22)24/h4,6,8-9,12,18,22-24H,5,7,10-11,13,15-17,19-20H2,1-3H3/t22?,23-,24?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 690.20 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).