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

C116H128N12O10S3 — CID 162088100

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-(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
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(C3CCCCC3)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/C35H38N2O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2.C15H18N2O2S/c1-35(2,3)40-34(39)37-30-15-13-24(32-10-7-17-41-32)18-26(30)21-31(38)27-19-25-14-16-29(23-8-5-4-6-9-23)36-33(25)28(20-27)22-11-12-22;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/h7,10,13-20,22-23H,4-6,8-9,11-12,21H2,1-3H3,(H,37,39);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)
InChIKeyZDFUVCBSUFYTBH-UHFFFAOYSA-N
MW1946.57 g/mol
LogP27.34
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-(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

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 (PubChem CID 162088100) has the molecular formula C116H128N12O10S3 and a molecular weight of 1946.57 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-(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.

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-(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
PubChem CID162088100
Molecular FormulaC116H128N12O10S3
Molecular Weight1946.57 g/mol
Exact Mass1944.90
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-(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
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(C3CCCCC3)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/C35H38N2O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2.C15H18N2O2S/c1-35(2,3)40-34(39)37-30-15-13-24(32-10-7-17-41-32)18-26(30)21-31(38)27-19-25-14-16-29(23-8-5-4-6-9-23)36-33(25)28(20-27)22-11-12-22;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/h7,10,13-20,22-23H,4-6,8-9,11-12,21H2,1-3H3,(H,37,39);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)
InChIKeyZDFUVCBSUFYTBH-UHFFFAOYSA-N
XLogP27.34
TPSA299.75 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001946.57
LogP ≤ 527.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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-(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 with MolForge

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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-(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?
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-(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) 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-(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.
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-(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?
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-(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 is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(C3CCCCC3)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-(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?
The InChIKey is ZDFUVCBSUFYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2.C15H18N2O2S/c1-35(2,3)40-34(39)37-30-15-13-24(32-10-7-17-41-32)18-26(30)21-31(38)27-19-25-14-16-29(23-8-5-4-6-9-23)36-33(25)28(20-27)22-11-12-22;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/h7,10,13-20,22-23H,4-6,8-9,11-12,21H2,1-3H3,(H,37,39);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-(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?
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 has a molecular weight of 1946.57 g/mol, XLogP of 27.34, 22 rotatable bonds, 6 hydrogen bond donors, and 22 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-(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 is sourced from PubChem (CID 162088100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).