tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C39H40ClFN6O3 — CID 162719799

About tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 162719799) has the molecular formula C39H40ClFN6O3 and a molecular weight of 695.24 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 162719799
• Molecular Formula: C39H40ClFN6O3
• Molecular Weight: 695.24 g/mol
• Exact Mass: 694.28
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(-c4cccc5ccc(F)c(Cl)c45)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C39H40ClFN6O3/c1-38(2,3)50-37(48)47-20-19-45(23-27(47)13-16-42)35-29-11-9-26(28-8-4-7-25-10-12-31(41)34(40)33(25)28)21-32(29)44-36(30(35)22-43)49-24-39-14-5-17-46(39)18-6-15-39/h4,7-12,21,27H,5-6,13-15,17-20,23-24H2,1-3H3/t27-/m0/s1
• InChIKey: IGYIRVPDKCXLRW-MHZLTWQESA-N
• XLogP: 8.07
• TPSA: 105.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.24
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 162719799) is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(-c4cccc5ccc(F)c(Cl)c45)ccc23)C[C@@H]1CC#N.

What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is IGYIRVPDKCXLRW-MHZLTWQESA-N. The full InChI is InChI=1S/C39H40ClFN6O3/c1-38(2,3)50-37(48)47-20-19-45(23-27(47)13-16-42)35-29-11-9-26(28-8-4-7-25-10-12-31(41)34(40)33(25)28)21-32(29)44-36(30(35)22-43)49-24-39-14-5-17-46(39)18-6-15-39/h4,7-12,21,27H,5-6,13-15,17-20,23-24H2,1-3H3/t27-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 695.24 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 162719799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).