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

C100H109N11O8S2 — CID 162165496

IUPAC2-(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
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.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/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/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)
InChIKeyZNBLOTMGKNDEOI-UHFFFAOYSA-N
MW1657.17 g/mol
LogP21.94
Rot. Bonds20

About 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

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 (PubChem CID 162165496) has the molecular formula C100H109N11O8S2 and a molecular weight of 1657.17 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-[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-[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 CID162165496
Molecular FormulaC100H109N11O8S2
Molecular Weight1657.17 g/mol
Exact Mass1655.79
IUPAC Name2-(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
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc(C2CC2)c2nc(N3CCCCC3)ccc2c1.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/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/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)
InChIKeyZNBLOTMGKNDEOI-UHFFFAOYSA-N
XLogP21.94
TPSA238.64 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.17
LogP ≤ 521.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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-[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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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-[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-[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) is 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.
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-[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-[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.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-[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 ZNBLOTMGKNDEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3S.C28H28N4OS.C20H24N2O2.C18H20N2O2/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/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).
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-[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-[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 1657.17 g/mol, XLogP of 21.94, 20 rotatable bonds, 4 hydrogen bond donors, and 19 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-[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 162165496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).