tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate

C26H28FN3O5 — CID 167095393

IUPACtert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(=O)OC(C)(C)C)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C26H28FN3O5/c1-6-17-20(30-24(32)23(17)27)9-10-34-25-19-12-21(33-5)16(13-28)11-18(19)15(14-29-25)7-8-22(31)35-26(2,3)4/h11-12,14,17,20,23H,6,9-10H2,1-5H3,(H,30,32)/t17-,20+,23-/m0/s1
InChIKeyXGWORCZBHRJRNW-WGGBDISSSA-N
MW481.52 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate

tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate (PubChem CID 167095393) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate
PubChem CID167095393
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Nametert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(=O)OC(C)(C)C)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C26H28FN3O5/c1-6-17-20(30-24(32)23(17)27)9-10-34-25-19-12-21(33-5)16(13-28)11-18(19)15(14-29-25)7-8-22(31)35-26(2,3)4/h11-12,14,17,20,23H,6,9-10H2,1-5H3,(H,30,32)/t17-,20+,23-/m0/s1
InChIKeyXGWORCZBHRJRNW-WGGBDISSSA-N
XLogP3.44
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate?
The IUPAC name of tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate (CID 167095393) is tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate?
The canonical SMILES for tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(=O)OC(C)(C)C)c2cc(C#N)c(OC)cc12.
What is the InChIKey of tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate?
The InChIKey is XGWORCZBHRJRNW-WGGBDISSSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-6-17-20(30-24(32)23(17)27)9-10-34-25-19-12-21(33-5)16(13-28)11-18(19)15(14-29-25)7-8-22(31)35-26(2,3)4/h11-12,14,17,20,23H,6,9-10H2,1-5H3,(H,30,32)/t17-,20+,23-/m0/s1.
What are the key properties of tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate?
tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate has a molecular weight of 481.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]prop-2-ynoate is sourced from PubChem (CID 167095393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).