tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate

C106H119BBrN11O18 — CID 158393990

About tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate

tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate (PubChem CID 158393990) has the molecular formula C106H119BBrN11O18 and a molecular weight of 1925.89 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
• PubChem CID: 158393990
• Molecular Formula: C106H119BBrN11O18
• Molecular Weight: 1925.89 g/mol
• Exact Mass: 1923.80
• IUPAC Name: tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCOCC3)ccc2c1.CCOC(=O)c1cnc2c(Br)c(N3CCOCC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCOCC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCOCC3)ccc2c1.O=C(O)c1cnc2c(C3CC3)c(N3CCOCC3)ccc2c1.OB(O)C1CC1
• InChI: InChI=1S/C35H37N3O4.C19H22N2O3.C17H18N2O3.C16H17BrN2O3.C16H18N2O3.C3H7BO2/c1-35(2,3)42-34(40)37-29-13-11-25(23-7-5-4-6-8-23)19-27(29)21-31(39)28-20-26-12-14-30(38-15-17-41-18-16-38)32(24-9-10-24)33(26)36-22-28;1-2-24-19(22)15-11-14-5-6-16(21-7-9-23-10-8-21)17(13-3-4-13)18(14)20-12-15;20-17(21)13-9-12-3-4-14(19-5-7-22-8-6-19)15(11-1-2-11)16(12)18-10-13;1-2-22-16(20)12-9-11-3-4-13(14(17)15(11)18-10-12)19-5-7-21-8-6-19;1-2-21-16(19)13-9-12-3-4-14(10-15(12)17-11-13)18-5-7-20-8-6-18;5-4(6)3-1-2-3/h4-8,11-14,19-20,22,24H,9-10,15-18,21H2,1-3H3,(H,37,40);5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11H,1-2,5-8H2,(H,20,21);3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;3,5-6H,1-2H2
• InChIKey: GXHXFRONMDFKLC-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 338.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.89
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate?

The IUPAC name of tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate (CID 158393990) is tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate.

What is the SMILES notation for tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate?

The canonical SMILES for tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCOCC3)ccc2c1.CCOC(=O)c1cnc2c(Br)c(N3CCOCC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCOCC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCOCC3)ccc2c1.O=C(O)c1cnc2c(C3CC3)c(N3CCOCC3)ccc2c1.OB(O)C1CC1.

What is the InChIKey of tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate?

The InChIKey is GXHXFRONMDFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4.C19H22N2O3.C17H18N2O3.C16H17BrN2O3.C16H18N2O3.C3H7BO2/c1-35(2,3)42-34(40)37-29-13-11-25(23-7-5-4-6-8-23)19-27(29)21-31(39)28-20-26-12-14-30(38-15-17-41-18-16-38)32(24-9-10-24)33(26)36-22-28;1-2-24-19(22)15-11-14-5-6-16(21-7-9-23-10-8-21)17(13-3-4-13)18(14)20-12-15;20-17(21)13-9-12-3-4-14(19-5-7-22-8-6-19)15(11-1-2-11)16(12)18-10-13;1-2-22-16(20)12-9-11-3-4-13(14(17)15(11)18-10-12)19-5-7-21-8-6-19;1-2-21-16(19)13-9-12-3-4-14(10-15(12)17-11-13)18-5-7-20-8-6-18;5-4(6)3-1-2-3/h4-8,11-14,19-20,22,24H,9-10,15-18,21H2,1-3H3,(H,37,40);5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11H,1-2,5-8H2,(H,20,21);3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;3,5-6H,1-2H2.

What are the key properties of tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate?

tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate has a molecular weight of 1925.89 g/mol, XLogP of 18.04, 21 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate is sourced from PubChem (CID 158393990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).