tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate

C40H43FN6O5 — CID 160786240

About tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate

tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate (PubChem CID 160786240) has the molecular formula C40H43FN6O5 and a molecular weight of 706.82 g/mol. Its IUPAC name is tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate
• PubChem CID: 160786240
• Molecular Formula: C40H43FN6O5
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.33
• IUPAC Name: tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate
• SMILES: COCOc1cc(-c2c(/C=C/C#N)cc3c4c(c(N5CC(N(C)C)C5)nc3c2F)NC(=O)C42CCCN(C(=O)OC(C)(C)C)C2)c2ccccc2c1
• InChI: InChI=1S/C40H43FN6O5/c1-39(2,3)52-38(49)46-16-10-14-40(22-46)32-30-18-25(12-9-15-42)31(29-19-27(51-23-50-6)17-24-11-7-8-13-28(24)29)33(41)34(30)43-36(35(32)44-37(40)48)47-20-26(21-47)45(4)5/h7-9,11-13,17-19,26H,10,14,16,20-23H2,1-6H3,(H,44,48)/b12-9+
• InChIKey: SBFZEWHJCOBJGL-FMIVXFBMSA-N
• XLogP: 6.68
• TPSA: 120.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate (CID 160786240) is tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate is COCOc1cc(-c2c(/C=C/C#N)cc3c4c(c(N5CC(N(C)C)C5)nc3c2F)NC(=O)C42CCCN(C(=O)OC(C)(C)C)C2)c2ccccc2c1.

What is the InChIKey of tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

The InChIKey is SBFZEWHJCOBJGL-FMIVXFBMSA-N. The full InChI is InChI=1S/C40H43FN6O5/c1-39(2,3)52-38(49)46-16-10-14-40(22-46)32-30-18-25(12-9-15-42)31(29-19-27(51-23-50-6)17-24-11-7-8-13-28(24)29)33(41)34(30)43-36(35(32)44-37(40)48)47-20-26(21-47)45(4)5/h7-9,11-13,17-19,26H,10,14,16,20-23H2,1-6H3,(H,44,48)/b12-9+.

What are the key properties of tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate?

tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate has a molecular weight of 706.82 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[(E)-2-cyanoethenyl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 160786240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).