acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride

C155H174BBr4Cl3F2N10O28Sn — CID 158412543

About acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride

acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride (PubChem CID 158412543) has the molecular formula C155H174BBr4Cl3F2N10O28Sn and a molecular weight of 3218.63 g/mol. Its IUPAC name is acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride.

Molecular Properties

• Compound Name: acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride
• PubChem CID: 158412543
• Molecular Formula: C155H174BBr4Cl3F2N10O28Sn
• Molecular Weight: 3218.63 g/mol
• Exact Mass: 3212.74
• IUPAC Name: acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride
• SMILES: CC#N.CCOC(=O)CC(C)OCC.CCOC(=O)c1cnc2cc(CCCOC)c(Br)cc2c1.CCOC(=O)c1cnc2cc(CCCOC)c(C3CC3)cc2c1.COCCCc1cc([N+](=O)[O-])c(C=O)cc1Br.COCCCc1cc2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cc2cc1C1CC1.COCCCc1cc2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc2cc1C1CC1.COCCCc1cc2ncc(C(=O)O)cc2cc1C1CC1.Cl.Cl[Sn]Cl.O=Cc1cc(Br)c(F)cc1[N+](=O)[O-].O=Cc1ccc(F)c(Br)c1.OB(O)C1CC1
• InChI: InChI=1S/C35H38N2O4.C30H30N2O2.C19H23NO3.C17H19NO3.C16H18BrNO3.C11H12BrNO4.C8H16O3.C7H3BrFNO3.C7H4BrFO.C3H7BO2.C2H3N.3ClH.Sn/c1-35(2,3)41-34(39)37-31-15-14-25(23-9-6-5-7-10-23)17-28(31)21-33(38)29-18-27-19-30(24-12-13-24)26(11-8-16-40-4)20-32(27)36-22-29;1-34-13-5-8-23-17-29-25(16-27(23)21-9-10-21)15-26(19-32-29)30(33)18-24-14-22(11-12-28(24)31)20-6-3-2-4-7-20;1-3-23-19(21)16-9-15-10-17(13-6-7-13)14(5-4-8-22-2)11-18(15)20-12-16;1-21-6-2-3-12-9-16-13(8-15(12)11-4-5-11)7-14(10-18-16)17(19)20;1-3-21-16(19)13-7-12-8-14(17)11(5-4-6-20-2)9-15(12)18-10-13;1-17-4-2-3-8-6-11(13(15)16)9(7-14)5-10(8)12;1-4-10-7(3)6-8(9)11-5-2;8-5-1-4(3-11)7(10(12)13)2-6(5)9;8-6-3-5(4-10)1-2-7(6)9;5-4(6)3-1-2-3;1-2-3;;;;/h5-7,9-10,14-15,17-20,22,24H,8,11-13,16,21H2,1-4H3,(H,37,39);2-4,6-7,11-12,14-17,19,21H,5,8-10,13,18,31H2,1H3;9-13H,3-8H2,1-2H3;7-11H,2-6H2,1H3,(H,19,20);7-10H,3-6H2,1-2H3;5-7H,2-4H2,1H3;7H,4-6H2,1-3H3;1-3H;1-4H;3,5-6H,1-2H2;1H3;3*1H;/q;;;;;;;;;;;;;;+2/p-2
• InChIKey: IVFTVUSVOQVNOD-UHFFFAOYSA-L
• XLogP: 35.90
• TPSA: 545.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 53
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3218.63
LogP ≤ 5	35.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride?

The IUPAC name of acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride (CID 158412543) is acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride.

What is the SMILES notation for acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride?

The canonical SMILES for acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride is CC#N.CCOC(=O)CC(C)OCC.CCOC(=O)c1cnc2cc(CCCOC)c(Br)cc2c1.CCOC(=O)c1cnc2cc(CCCOC)c(C3CC3)cc2c1.COCCCc1cc([N+](=O)[O-])c(C=O)cc1Br.COCCCc1cc2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cc2cc1C1CC1.COCCCc1cc2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cc2cc1C1CC1.COCCCc1cc2ncc(C(=O)O)cc2cc1C1CC1.Cl.Cl[Sn]Cl.O=Cc1cc(Br)c(F)cc1[N+](=O)[O-].O=Cc1ccc(F)c(Br)c1.OB(O)C1CC1.

What is the InChIKey of acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride?

The InChIKey is IVFTVUSVOQVNOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H38N2O4.C30H30N2O2.C19H23NO3.C17H19NO3.C16H18BrNO3.C11H12BrNO4.C8H16O3.C7H3BrFNO3.C7H4BrFO.C3H7BO2.C2H3N.3ClH.Sn/c1-35(2,3)41-34(39)37-31-15-14-25(23-9-6-5-7-10-23)17-28(31)21-33(38)29-18-27-19-30(24-12-13-24)26(11-8-16-40-4)20-32(27)36-22-29;1-34-13-5-8-23-17-29-25(16-27(23)21-9-10-21)15-26(19-32-29)30(33)18-24-14-22(11-12-28(24)31)20-6-3-2-4-7-20;1-3-23-19(21)16-9-15-10-17(13-6-7-13)14(5-4-8-22-2)11-18(15)20-12-16;1-21-6-2-3-12-9-16-13(8-15(12)11-4-5-11)7-14(10-18-16)17(19)20;1-3-21-16(19)13-7-12-8-14(17)11(5-4-6-20-2)9-15(12)18-10-13;1-17-4-2-3-8-6-11(13(15)16)9(7-14)5-10(8)12;1-4-10-7(3)6-8(9)11-5-2;8-5-1-4(3-11)7(10(12)13)2-6(5)9;8-6-3-5(4-10)1-2-7(6)9;5-4(6)3-1-2-3;1-2-3;;;;/h5-7,9-10,14-15,17-20,22,24H,8,11-13,16,21H2,1-4H3,(H,37,39);2-4,6-7,11-12,14-17,19,21H,5,8-10,13,18,31H2,1H3;9-13H,3-8H2,1-2H3;7-11H,2-6H2,1H3,(H,19,20);7-10H,3-6H2,1-2H3;5-7H,2-4H2,1H3;7H,4-6H2,1-3H3;1-3H;1-4H;3,5-6H,1-2H2;1H3;3*1H;/q;;;;;;;;;;;;;;+2/p-2.

What are the key properties of acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride?

acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride has a molecular weight of 3218.63 g/mol, XLogP of 35.90, 53 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;3-bromo-4-fluorobenzaldehyde;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(3-methoxypropyl)-2-nitrobenzaldehyde;tert-butyl N-[2-[2-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylic acid;dichlorotin;ethyl 6-bromo-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(3-methoxypropyl)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride is sourced from PubChem (CID 158412543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).