tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C46H45FN4O5 — CID 161176955

IUPACtert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)C1
InChIInChI=1S/C46H45FN4O5/c1-46(2,3)56-45(54)50-23-7-11-39(50)38-26-35(27-48-38)33-19-15-31(16-20-33)30-13-17-32(18-14-30)34-21-22-36-37(25-34)49-42(41(47)43(36)52)40-12-8-24-51(40)44(53)55-28-29-9-5-4-6-10-29/h4-6,9-10,13-22,25,27,39-40H,7-8,11-12,23-24,26,28H2,1-3H3,(H,49,52)/t39-,40?/m0/s1
InChIKeyAAIXFOJXFRNJIC-KLBOFATRSA-N
MW752.89 g/mol
LogP10.06
Rot. Bonds7

About tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 161176955) has the molecular formula C46H45FN4O5 and a molecular weight of 752.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID161176955
Molecular FormulaC46H45FN4O5
Molecular Weight752.89 g/mol
Exact Mass752.34
IUPAC Nametert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)C1
InChIInChI=1S/C46H45FN4O5/c1-46(2,3)56-45(54)50-23-7-11-39(50)38-26-35(27-48-38)33-19-15-31(16-20-33)30-13-17-32(18-14-30)34-21-22-36-37(25-34)49-42(41(47)43(36)52)40-12-8-24-51(40)44(53)55-28-29-9-5-4-6-10-29/h4-6,9-10,13-22,25,27,39-40H,7-8,11-12,23-24,26,28H2,1-3H3,(H,49,52)/t39-,40?/m0/s1
InChIKeyAAIXFOJXFRNJIC-KLBOFATRSA-N
XLogP10.06
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 161176955) is tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AAIXFOJXFRNJIC-KLBOFATRSA-N. The full InChI is InChI=1S/C46H45FN4O5/c1-46(2,3)56-45(54)50-23-7-11-39(50)38-26-35(27-48-38)33-19-15-31(16-20-33)30-13-17-32(18-14-30)34-21-22-36-37(25-34)49-42(41(47)43(36)52)40-12-8-24-51(40)44(53)55-28-29-9-5-4-6-10-29/h4-6,9-10,13-22,25,27,39-40H,7-8,11-12,23-24,26,28H2,1-3H3,(H,49,52)/t39-,40?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 752.89 g/mol, XLogP of 10.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).