2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

C96H104N12O10 — CID 157218882

IUPAC2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Cc1cc(-c2ccccc2)ccc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4.C13H13N/c1-36(2,3)45-34(43)39-31-15-12-26(25-10-8-7-9-11-25)22-29(31)24-32(42)28-13-16-30-27(23-28)14-17-33(38-30)40-18-20-41(21-19-40)35(44)46-37(4,5)6;28-24-9-6-20(19-4-2-1-3-5-19)16-23(24)18-26(32)22-7-10-25-21(17-22)8-11-27(30-25)31-14-12-29-13-15-31;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h7-17,22-23H,18-21,24H2,1-6H3,(H,39,43);1-11,16-17,29H,12-15,18,28H2;4-7,12H,8-11H2,1-3H3,(H,23,24);2-9H,14H2,1H3
InChIKeyASTAFNCMPBTHDM-UHFFFAOYSA-N
MW1585.96 g/mol
LogP18.28
Rot. Bonds14

About 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (PubChem CID 157218882) has the molecular formula C96H104N12O10 and a molecular weight of 1585.96 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
PubChem CID157218882
Molecular FormulaC96H104N12O10
Molecular Weight1585.96 g/mol
Exact Mass1584.80
IUPAC Name2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Cc1cc(-c2ccccc2)ccc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4.C13H13N/c1-36(2,3)45-34(43)39-31-15-12-26(25-10-8-7-9-11-25)22-29(31)24-32(42)28-13-16-30-27(23-28)14-17-33(38-30)40-18-20-41(21-19-40)35(44)46-37(4,5)6;28-24-9-6-20(19-4-2-1-3-5-19)16-23(24)18-26(32)22-7-10-25-21(17-22)8-11-27(30-25)31-14-12-29-13-15-31;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h7-17,22-23H,18-21,24H2,1-6H3,(H,39,43);1-11,16-17,29H,12-15,18,28H2;4-7,12H,8-11H2,1-3H3,(H,23,24);2-9H,14H2,1H3
InChIKeyASTAFNCMPBTHDM-UHFFFAOYSA-N
XLogP18.28
TPSA281.31 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.96
LogP ≤ 518.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 157180917
(1S)-2-azido-1-phenylethanamine;N-[(1S)-2-azido-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
CID 157573229
N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride
CID 157850706
(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
CID 158849286
(1R)-1-(4-methylphenyl)ethanamine;N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 159682967
Tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 160078085
N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;ethane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride
CID 160121536
Tert-butyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 160370273
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1R)-1-(4-methylphenyl)propan-1-amine;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 160427715
2-[Methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 160603061
N-[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;(1S)-N'-benzyl-N'-methyl-1-phenylethane-1,2-diamine;methane;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;dihydrochloride
CID 161004572
Methane;2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
CID 161851241

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (CID 157218882) is 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Cc1cc(-c2ccccc2)ccc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
The InChIKey is ASTAFNCMPBTHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4.C13H13N/c1-36(2,3)45-34(43)39-31-15-12-26(25-10-8-7-9-11-25)22-29(31)24-32(42)28-13-16-30-27(23-28)14-17-33(38-30)40-18-20-41(21-19-40)35(44)46-37(4,5)6;28-24-9-6-20(19-4-2-1-3-5-19)16-23(24)18-26(32)22-7-10-25-21(17-22)8-11-27(30-25)31-14-12-29-13-15-31;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h7-17,22-23H,18-21,24H2,1-6H3,(H,39,43);1-11,16-17,29H,12-15,18,28H2;4-7,12H,8-11H2,1-3H3,(H,23,24);2-9H,14H2,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?
2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 1585.96 g/mol, XLogP of 18.28, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 157218882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).