tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate

C46H48FN5O5 — CID 123806046

IUPACtert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)=NC1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C46H48FN5O5/c1-46(2,3)57-45(55)52-25-9-13-39(52)43-49-37(27-50(43)4)33-20-18-31(19-21-33)30-14-16-32(17-15-30)34-22-23-35-36(26-34)48-41(40(47)42(35)53)38-12-8-24-51(38)44(54)56-28-29-10-6-5-7-11-29/h5-7,10-11,14-23,26,38-39,43H,8-9,12-13,24-25,27-28H2,1-4H3,(H,48,53)
InChIKeyRMBUBDWTPSHNNN-UHFFFAOYSA-N
MW769.92 g/mol
LogP8.94
Rot. Bonds7

About tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123806046) has the molecular formula C46H48FN5O5 and a molecular weight of 769.92 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID123806046
Molecular FormulaC46H48FN5O5
Molecular Weight769.92 g/mol
Exact Mass769.36
IUPAC Nametert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)=NC1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C46H48FN5O5/c1-46(2,3)57-45(55)52-25-9-13-39(52)43-49-37(27-50(43)4)33-20-18-31(19-21-33)30-14-16-32(17-15-30)34-22-23-35-36(26-34)48-41(40(47)42(35)53)38-12-8-24-51(38)44(54)56-28-29-10-6-5-7-11-29/h5-7,10-11,14-23,26,38-39,43H,8-9,12-13,24-25,27-28H2,1-4H3,(H,48,53)
InChIKeyRMBUBDWTPSHNNN-UHFFFAOYSA-N
XLogP8.94
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate (CID 123806046) is tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate is CN1CC(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)=NC1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RMBUBDWTPSHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48FN5O5/c1-46(2,3)57-45(55)52-25-9-13-39(52)43-49-37(27-50(43)4)33-20-18-31(19-21-33)30-14-16-32(17-15-30)34-22-23-35-36(26-34)48-41(40(47)42(35)53)38-12-8-24-51(38)44(54)56-28-29-10-6-5-7-11-29/h5-7,10-11,14-23,26,38-39,43H,8-9,12-13,24-25,27-28H2,1-4H3,(H,48,53).
What are the key properties of tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 769.92 g/mol, XLogP of 8.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123806046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).