methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C20H20FN3O2 — CID 133450272

IUPACmethyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1c(C#N)cnc3c(C)cc(F)cc13)C2
InChIInChI=1S/C20H20FN3O2/c1-12-6-15(21)7-16-17(12)23-9-13(8-22)18(16)24-10-14-4-3-5-20(14,11-24)19(25)26-2/h6-7,9,14H,3-5,10-11H2,1-2H3
InChIKeyNTFVLVUKNXPVEX-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.33
Rot. Bonds2

About methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133450272) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133450272
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Namemethyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1c(C#N)cnc3c(C)cc(F)cc13)C2
InChIInChI=1S/C20H20FN3O2/c1-12-6-15(21)7-16-17(12)23-9-13(8-22)18(16)24-10-14-4-3-5-20(14,11-24)19(25)26-2/h6-7,9,14H,3-5,10-11H2,1-2H3
InChIKeyNTFVLVUKNXPVEX-UHFFFAOYSA-N
XLogP3.33
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133450272) is methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1c(C#N)cnc3c(C)cc(F)cc13)C2.
What is the InChIKey of methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is NTFVLVUKNXPVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-12-6-15(21)7-16-17(12)23-9-13(8-22)18(16)24-10-14-4-3-5-20(14,11-24)19(25)26-2/h6-7,9,14H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).