2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate

C115H127N13O10S3 — CID 160744028

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCNCC3)ccc2c1.O=C(O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C34H37N3O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2.C15H18N2O2S/c1-34(2,3)40-33(39)35-28-13-11-23(30-8-7-17-41-30)18-25(28)21-29(38)26-19-24-12-14-31(37-15-5-4-6-16-37)36-32(24)27(20-26)22-9-10-22;29-24-7-5-19(26-2-1-13-34-26)14-21(24)17-25(33)22-15-20-6-8-27(32-11-9-30-10-12-32)31-28(20)23(16-22)18-3-4-18;1-2-24-20(23)16-12-15-8-9-18(22-10-4-3-5-11-22)21-19(15)17(13-16)14-6-7-14;21-18(22)14-10-13-6-7-16(20-8-2-1-3-9-20)19-17(13)15(11-14)12-4-5-12;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h7-8,11-14,17-20,22H,4-6,9-10,15-16,21H2,1-3H3,(H,35,39);1-2,5-8,13-16,18,30H,3-4,9-12,17,29H2;8-9,12-14H,2-7,10-11H2,1H3;6-7,10-12H,1-5,8-9H2,(H,21,22);4-9H,16H2,1-3H3,(H,17,18)
InChIKeyRVYPCFFFVCDYMW-UHFFFAOYSA-N
MW1947.56 g/mol
LogP26.29
Rot. Bonds22

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate (PubChem CID 160744028) has the molecular formula C115H127N13O10S3 and a molecular weight of 1947.56 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate
PubChem CID160744028
Molecular FormulaC115H127N13O10S3
Molecular Weight1947.56 g/mol
Exact Mass1945.90
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCNCC3)ccc2c1.O=C(O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C34H37N3O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2.C15H18N2O2S/c1-34(2,3)40-33(39)35-28-13-11-23(30-8-7-17-41-30)18-25(28)21-29(38)26-19-24-12-14-31(37-15-5-4-6-16-37)36-32(24)27(20-26)22-9-10-22;29-24-7-5-19(26-2-1-13-34-26)14-21(24)17-25(33)22-15-20-6-8-27(32-11-9-30-10-12-32)31-28(20)23(16-22)18-3-4-18;1-2-24-20(23)16-12-15-8-9-18(22-10-4-3-5-11-22)21-19(15)17(13-16)14-6-7-14;21-18(22)14-10-13-6-7-16(20-8-2-1-3-9-20)19-17(13)15(11-14)12-4-5-12;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h7-8,11-14,17-20,22H,4-6,9-10,15-16,21H2,1-3H3,(H,35,39);1-2,5-8,13-16,18,30H,3-4,9-12,17,29H2;8-9,12-14H,2-7,10-11H2,1H3;6-7,10-12H,1-5,8-9H2,(H,21,22);4-9H,16H2,1-3H3,(H,17,18)
InChIKeyRVYPCFFFVCDYMW-UHFFFAOYSA-N
XLogP26.29
TPSA302.99 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001947.56
LogP ≤ 526.29
H-Bond Donors ≤ 56
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-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate with MolForge

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Related Compounds

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinoxalin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinoxalin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylate
CID 157237155
Tert-butyl formate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate;4-thiophen-2-ylbenzene-1,2-diamine
CID 158333230
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate
CID 158668290
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid
CID 158675832
tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxoacetate;ethyl 3-oxo-4H-quinoline-7-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;phosphoryl trichloride
CID 158880602
2-(2-amino-5-thiophen-2-ylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
CID 159268779
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate
CID 161483080
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid
CID 161930101
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(2-cyclohexyl-8-cyclopropylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate
CID 162088100
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate
CID 162165496

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate (CID 160744028) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCNCC3)ccc2c1.O=C(O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate?
The InChIKey is RVYPCFFFVCDYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2.C15H18N2O2S/c1-34(2,3)40-33(39)35-28-13-11-23(30-8-7-17-41-30)18-25(28)21-29(38)26-19-24-12-14-31(37-15-5-4-6-16-37)36-32(24)27(20-26)22-9-10-22;29-24-7-5-19(26-2-1-13-34-26)14-21(24)17-25(33)22-15-20-6-8-27(32-11-9-30-10-12-32)31-28(20)23(16-22)18-3-4-18;1-2-24-20(23)16-12-15-8-9-18(22-10-4-3-5-11-22)21-19(15)17(13-16)14-6-7-14;21-18(22)14-10-13-6-7-16(20-8-2-1-3-9-20)19-17(13)15(11-14)12-4-5-12;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13/h7-8,11-14,17-20,22H,4-6,9-10,15-16,21H2,1-3H3,(H,35,39);1-2,5-8,13-16,18,30H,3-4,9-12,17,29H2;8-9,12-14H,2-7,10-11H2,1H3;6-7,10-12H,1-5,8-9H2,(H,21,22);4-9H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate has a molecular weight of 1947.56 g/mol, XLogP of 26.29, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinolin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoline-6-carboxylate is sourced from PubChem (CID 160744028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).