1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid

C160H176F3N29O21 — CID 158454021

IUPAC1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
SMILESC1=CCC=CC1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CNCCN2C(=O)OCc2ccccc2)[nH]1.O=C(O)Cn1c(C(F)(F)F)nc2ccccc21.O=CC1CCOC1
InChIInChI=1S/C32H35N7O3.C30H33N5O5.C30H33N5O4.C25H25N5O3.C22H27N5O2.C10H7F3N2O2.C6H8.C5H8O2/c1-21-34-26-9-5-6-10-28(26)39(21)19-30(40)38-13-12-37(17-22-11-14-42-20-22)18-29(38)31-33-16-27(35-31)24-15-23-7-3-4-8-25(23)36-32(24)41-2;1-30(2,3)40-28(36)34-14-15-35(29(37)39-19-20-10-6-5-7-11-20)25(18-34)26-31-17-24(32-26)22-16-21-12-8-9-13-23(21)33-27(22)38-4;1-37-29-24(15-23-9-5-6-10-25(23)33-29)26-16-31-28(32-26)27-18-34(17-22-11-14-38-19-22)12-13-35(27)30(36)39-20-21-7-3-2-4-8-21;1-32-24-19(13-18-9-5-6-10-20(18)29-24)21-14-27-23(28-21)22-15-26-11-12-30(22)25(31)33-16-17-7-3-2-4-8-17;1-28-22-17(10-16-4-2-3-5-18(16)26-22)19-11-24-21(25-19)20-13-27(8-7-23-20)12-15-6-9-29-14-15;11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17;1-2-4-6-5-3-1;6-3-5-1-2-7-4-5/h3-10,15-16,22,29H,11-14,17-20H2,1-2H3,(H,33,35);5-13,16-17,25H,14-15,18-19H2,1-4H3,(H,31,32);2-10,15-16,22,27H,11-14,17-20H2,1H3,(H,31,32);2-10,13-14,22,26H,11-12,15-16H2,1H3,(H,27,28);2-5,10-11,15,20,23H,6-9,12-14H2,1H3,(H,24,25);1-4H,5H2,(H,16,17);1-2,5-6H,3-4H2;3,5H,1-2,4H2
InChIKeyHEIRFYBXFCXCGZ-UHFFFAOYSA-N
MW2898.34 g/mol
LogP25.23
Rot. Bonds32

About 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid

1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid (PubChem CID 158454021) has the molecular formula C160H176F3N29O21 and a molecular weight of 2898.34 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
PubChem CID158454021
Molecular FormulaC160H176F3N29O21
Molecular Weight2898.34 g/mol
Exact Mass2896.35
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
SMILESC1=CCC=CC1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CNCCN2C(=O)OCc2ccccc2)[nH]1.O=C(O)Cn1c(C(F)(F)F)nc2ccccc21.O=CC1CCOC1
InChIInChI=1S/C32H35N7O3.C30H33N5O5.C30H33N5O4.C25H25N5O3.C22H27N5O2.C10H7F3N2O2.C6H8.C5H8O2/c1-21-34-26-9-5-6-10-28(26)39(21)19-30(40)38-13-12-37(17-22-11-14-42-20-22)18-29(38)31-33-16-27(35-31)24-15-23-7-3-4-8-25(23)36-32(24)41-2;1-30(2,3)40-28(36)34-14-15-35(29(37)39-19-20-10-6-5-7-11-20)25(18-34)26-31-17-24(32-26)22-16-21-12-8-9-13-23(21)33-27(22)38-4;1-37-29-24(15-23-9-5-6-10-25(23)33-29)26-16-31-28(32-26)27-18-34(17-22-11-14-38-19-22)12-13-35(27)30(36)39-20-21-7-3-2-4-8-21;1-32-24-19(13-18-9-5-6-10-20(18)29-24)21-14-27-23(28-21)22-15-26-11-12-30(22)25(31)33-16-17-7-3-2-4-8-17;1-28-22-17(10-16-4-2-3-5-18(16)26-22)19-11-24-21(25-19)20-13-27(8-7-23-20)12-15-6-9-29-14-15;11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17;1-2-4-6-5-3-1;6-3-5-1-2-7-4-5/h3-10,15-16,22,29H,11-14,17-20H2,1-2H3,(H,33,35);5-13,16-17,25H,14-15,18-19H2,1-4H3,(H,31,32);2-10,15-16,22,27H,11-14,17-20H2,1H3,(H,31,32);2-10,13-14,22,26H,11-12,15-16H2,1H3,(H,27,28);2-5,10-11,15,20,23H,6-9,12-14H2,1H3,(H,24,25);1-4H,5H2,(H,16,17);1-2,5-6H,3-4H2;3,5H,1-2,4H2
InChIKeyHEIRFYBXFCXCGZ-UHFFFAOYSA-N
XLogP25.23
TPSA553.18 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds32
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002898.34
LogP ≤ 525.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 162648362
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 162654471
2-[[(1S)-1-[(2S)-2-[4-[(6S)-3-[2-[1-[(2S)-2-(carboxymethylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]acetic acid
CID 86578095
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151446
1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151451
1-[4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151452
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151488
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151491
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151521
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151523
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151524
tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
CID 146492677

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid (CID 158454021) is 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid is C1=CCC=CC1.COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)OCc2ccccc2)[nH]1.COc1nc2ccccc2cc1-c1cnc(C2CNCCN2C(=O)OCc2ccccc2)[nH]1.O=C(O)Cn1c(C(F)(F)F)nc2ccccc21.O=CC1CCOC1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is HEIRFYBXFCXCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3.C30H33N5O5.C30H33N5O4.C25H25N5O3.C22H27N5O2.C10H7F3N2O2.C6H8.C5H8O2/c1-21-34-26-9-5-6-10-28(26)39(21)19-30(40)38-13-12-37(17-22-11-14-42-20-22)18-29(38)31-33-16-27(35-31)24-15-23-7-3-4-8-25(23)36-32(24)41-2;1-30(2,3)40-28(36)34-14-15-35(29(37)39-19-20-10-6-5-7-11-20)25(18-34)26-31-17-24(32-26)22-16-21-12-8-9-13-23(21)33-27(22)38-4;1-37-29-24(15-23-9-5-6-10-25(23)33-29)26-16-31-28(32-26)27-18-34(17-22-11-14-38-19-22)12-13-35(27)30(36)39-20-21-7-3-2-4-8-21;1-32-24-19(13-18-9-5-6-10-20(18)29-24)21-14-27-23(28-21)22-15-26-11-12-30(22)25(31)33-16-17-7-3-2-4-8-17;1-28-22-17(10-16-4-2-3-5-18(16)26-22)19-11-24-21(25-19)20-13-27(8-7-23-20)12-15-6-9-29-14-15;11-10(12,13)9-14-6-3-1-2-4-7(6)15(9)5-8(16)17;1-2-4-6-5-3-1;6-3-5-1-2-7-4-5/h3-10,15-16,22,29H,11-14,17-20H2,1-2H3,(H,33,35);5-13,16-17,25H,14-15,18-19H2,1-4H3,(H,31,32);2-10,15-16,22,27H,11-14,17-20H2,1H3,(H,31,32);2-10,13-14,22,26H,11-12,15-16H2,1H3,(H,27,28);2-5,10-11,15,20,23H,6-9,12-14H2,1H3,(H,24,25);1-4H,5H2,(H,16,17);1-2,5-6H,3-4H2;3,5H,1-2,4H2.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 2898.34 g/mol, XLogP of 25.23, 32 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1,4-dicarboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate;benzyl 2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate;cyclohexa-1,4-diene;2-methoxy-3-[2-[4-(oxolan-3-ylmethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline;1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;oxolane-3-carbaldehyde;2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 158454021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).