2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid

C92H108F2N14O14 — CID 159328953

IUPAC2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(F)ccc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/C31H37FN4O5.C21H21FN4O.C21H27N3O4.C19H23N3O4/c1-30(2,3)40-28(38)34-26-17-23(32)9-7-21(26)16-27(37)22-15-20-8-10-24(18-25(20)33-19-22)35-11-13-36(14-12-35)29(39)41-31(4,5)6;22-17-3-1-14(19(23)11-17)10-21(27)16-9-15-2-4-18(12-20(15)25-13-16)26-7-5-24-6-8-26;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15/h7-10,15,17-19H,11-14,16H2,1-6H3,(H,34,38);1-4,9,11-13,24H,5-8,10,23H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24)
InChIKeyLESOMPBMJDNKIS-UHFFFAOYSA-N
MW1671.96 g/mol
LogP15.45
Rot. Bonds14

About 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid

2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 159328953) has the molecular formula C92H108F2N14O14 and a molecular weight of 1671.96 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID159328953
Molecular FormulaC92H108F2N14O14
Molecular Weight1671.96 g/mol
Exact Mass1670.81
IUPAC Name2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(F)ccc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/C31H37FN4O5.C21H21FN4O.C21H27N3O4.C19H23N3O4/c1-30(2,3)40-28(38)34-26-17-23(32)9-7-21(26)16-27(37)22-15-20-8-10-24(18-25(20)33-19-22)35-11-13-36(14-12-35)29(39)41-31(4,5)6;22-17-3-1-14(19(23)11-17)10-21(27)16-9-15-2-4-18(12-20(15)25-13-16)26-7-5-24-6-8-26;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15/h7-10,15,17-19H,11-14,16H2,1-6H3,(H,34,38);1-4,9,11-13,24H,5-8,10,23H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24)
InChIKeyLESOMPBMJDNKIS-UHFFFAOYSA-N
XLogP15.45
TPSA327.26 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.96
LogP ≤ 515.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829
benzyl {2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726901
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(4-methylpiperazin-1-yl)quinolin-3-yl]carbamate
CID 86726907
5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 87369118
benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 90290435
methanol;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 90948785
benzyl N-[2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 123235002
[1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123559318
benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
CID 129214245
[1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[(3S,5R)-1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 130442197
benzyl N-[2-[[4-[(5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 144668497
N-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 157957145

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 159328953) is 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1cc(F)ccc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1cc(F)ccc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is LESOMPBMJDNKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5.C21H21FN4O.C21H27N3O4.C19H23N3O4/c1-30(2,3)40-28(38)34-26-17-23(32)9-7-21(26)16-27(37)22-15-20-8-10-24(18-25(20)33-19-22)35-11-13-36(14-12-35)29(39)41-31(4,5)6;22-17-3-1-14(19(23)11-17)10-21(27)16-9-15-2-4-18(12-20(15)25-13-16)26-7-5-24-6-8-26;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15/h7-10,15,17-19H,11-14,16H2,1-6H3,(H,34,38);1-4,9,11-13,24H,5-8,10,23H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24).
What are the key properties of 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?
2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 1671.96 g/mol, XLogP of 15.45, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 159328953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).