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

C46H49N5O5 — CID 123428831

IUPACtert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2ccc(-c3ccc(-c4ccc5c(=O)cc(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)=NC1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C46H49N5O5/c1-46(2,3)56-45(54)51-25-9-13-41(51)43-48-39(28-49(43)4)34-20-18-32(19-21-34)31-14-16-33(17-15-31)35-22-23-36-37(26-35)47-38(27-42(36)52)40-12-8-24-50(40)44(53)55-29-30-10-6-5-7-11-30/h5-7,10-11,14-23,26-27,40-41,43H,8-9,12-13,24-25,28-29H2,1-4H3,(H,47,52)
InChIKeyGTLROWAWZAPVLU-UHFFFAOYSA-N
MW751.93 g/mol
LogP8.80
Rot. Bonds7

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

tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123428831) has the molecular formula C46H49N5O5 and a molecular weight of 751.93 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID123428831
Molecular FormulaC46H49N5O5
Molecular Weight751.93 g/mol
Exact Mass751.37
IUPAC Nametert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2ccc(-c3ccc(-c4ccc5c(=O)cc(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)=NC1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C46H49N5O5/c1-46(2,3)56-45(54)51-25-9-13-41(51)43-48-39(28-49(43)4)34-20-18-32(19-21-34)31-14-16-33(17-15-31)35-22-23-36-37(26-35)47-38(27-42(36)52)40-12-8-24-50(40)44(53)55-29-30-10-6-5-7-11-30/h5-7,10-11,14-23,26-27,40-41,43H,8-9,12-13,24-25,28-29H2,1-4H3,(H,47,52)
InChIKeyGTLROWAWZAPVLU-UHFFFAOYSA-N
XLogP8.80
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.93
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-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-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate (CID 123428831) is tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate is CN1CC(c2ccc(-c3ccc(-c4ccc5c(=O)cc(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)=NC1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is GTLROWAWZAPVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O5/c1-46(2,3)56-45(54)51-25-9-13-41(51)43-48-39(28-49(43)4)34-20-18-32(19-21-34)31-14-16-33(17-15-31)35-22-23-36-37(26-35)47-38(27-42(36)52)40-12-8-24-50(40)44(53)55-29-30-10-6-5-7-11-30/h5-7,10-11,14-23,26-27,40-41,43H,8-9,12-13,24-25,28-29H2,1-4H3,(H,47,52).
What are the key properties of tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 751.93 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123428831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).