N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole

C104H116BBrN14O12 — CID 163738567

About N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole

N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole (PubChem CID 163738567) has the molecular formula C104H116BBrN14O12 and a molecular weight of 1844.87 g/mol. Its IUPAC name is N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole.

Molecular Properties

• Compound Name: N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
• PubChem CID: 163738567
• Molecular Formula: C104H116BBrN14O12
• Molecular Weight: 1844.87 g/mol
• Exact Mass: 1842.82
• IUPAC Name: N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
• SMILES: CC1=NCc2ccc(-c3ccnc(C(=O)NC(CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3ccnc(C(=O)NC(CNC(=O)OC(C)(C)C)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3ccnc(C(=O)O)c3)cc21.CC1=NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)c1cc(Br)ccn1.Cc1cccc(C(N)CNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H32N4O3.C24H24N4O.C15H20BNO2.C15H12N2O2.C14H22N2O2.C7H6BrNO2/c1-18-7-6-8-22(13-18)26(17-32-28(35)36-29(3,4)5)33-27(34)25-15-21(11-12-30-25)20-9-10-23-16-31-19(2)24(23)14-20;1-15-4-3-5-19(10-15)23(13-25)28-24(29)22-12-18(8-9-26-22)17-6-7-20-14-27-16(2)21(20)11-17;1-10-13-8-12(7-6-11(13)9-17-10)16-18-14(2,3)15(4,5)19-16;1-9-13-6-10(2-3-12(13)8-17-9)11-4-5-16-14(7-11)15(18)19;1-10-6-5-7-11(8-10)12(15)9-16-13(17)18-14(2,3)4;1-11-7(10)6-4-5(8)2-3-9-6/h6-15,26H,16-17H2,1-5H3,(H,32,35)(H,33,34);3-12,23H,13-14,25H2,1-2H3,(H,28,29);6-8H,9H2,1-5H3;2-7H,8H2,1H3,(H,18,19);5-8,12H,9,15H2,1-4H3,(H,16,17);2-4H,1H3
• InChIKey: LFUIDYYZOORUQX-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 369.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.87
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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 N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?

The IUPAC name of N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole (CID 163738567) is N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole.

What is the SMILES notation for N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?

The canonical SMILES for N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole is CC1=NCc2ccc(-c3ccnc(C(=O)NC(CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3ccnc(C(=O)NC(CNC(=O)OC(C)(C)C)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3ccnc(C(=O)O)c3)cc21.CC1=NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)c1cc(Br)ccn1.Cc1cccc(C(N)CNC(=O)OC(C)(C)C)c1.

What is the InChIKey of N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?

The InChIKey is LFUIDYYZOORUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C24H24N4O.C15H20BNO2.C15H12N2O2.C14H22N2O2.C7H6BrNO2/c1-18-7-6-8-22(13-18)26(17-32-28(35)36-29(3,4)5)33-27(34)25-15-21(11-12-30-25)20-9-10-23-16-31-19(2)24(23)14-20;1-15-4-3-5-19(10-15)23(13-25)28-24(29)22-12-18(8-9-26-22)17-6-7-20-14-27-16(2)21(20)11-17;1-10-13-8-12(7-6-11(13)9-17-10)16-18-14(2,3)15(4,5)19-16;1-9-13-6-10(2-3-12(13)8-17-9)11-4-5-16-14(7-11)15(18)19;1-10-6-5-7-11(8-10)12(15)9-16-13(17)18-14(2,3)4;1-11-7(10)6-4-5(8)2-3-9-6/h6-15,26H,16-17H2,1-5H3,(H,32,35)(H,33,34);3-12,23H,13-14,25H2,1-2H3,(H,28,29);6-8H,9H2,1-5H3;2-7H,8H2,1H3,(H,18,19);5-8,12H,9,15H2,1-4H3,(H,16,17);2-4H,1H3.

What are the key properties of N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?

N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole has a molecular weight of 1844.87 g/mol, XLogP of 18.41, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole is sourced from PubChem (CID 163738567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).