6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate

C64H67BrN12O11 — CID 163554429

About 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate

6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 163554429) has the molecular formula C64H67BrN12O11 and a molecular weight of 1260.22 g/mol. Its IUPAC name is 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
• PubChem CID: 163554429
• Molecular Formula: C64H67BrN12O11
• Molecular Weight: 1260.22 g/mol
• Exact Mass: 1258.42
• IUPAC Name: 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cn2c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cn2cc(Br)ccc2n1.O=C(O)c1ccc2nc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cn2c1.[C-]#[O+]
• InChI: InChI=1S/C22H24N4O4.C21H22N4O4.C20H21BrN4O2.CO/c1-30-22(29)17-6-7-20-24-19(14-26(20)12-17)21(28)23-10-18(27)13-25-9-8-15-4-2-3-5-16(15)11-25;26-17(12-24-8-7-14-3-1-2-4-15(14)10-24)9-22-20(27)18-13-25-11-16(21(28)29)5-6-19(25)23-18;21-16-5-6-19-23-18(13-25(19)11-16)20(27)22-9-17(26)12-24-8-7-14-3-1-2-4-15(14)10-24;1-2/h2-7,12,14,18,27H,8-11,13H2,1H3,(H,23,28);1-6,11,13,17,26H,7-10,12H2,(H,22,27)(H,28,29);1-6,11,13,17,26H,7-10,12H2,(H,22,27);/t18-;2*17-;/m111./s1
• InChIKey: FLUPNKIPUBRYRE-KTNUSRPESA-N
• XLogP: 4.66
• TPSA: 293.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.22
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?

The IUPAC name of 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate (CID 163554429) is 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate.

What is the SMILES notation for 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?

The canonical SMILES for 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cn2c1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cn2cc(Br)ccc2n1.O=C(O)c1ccc2nc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cn2c1.[C-]#[O+].

What is the InChIKey of 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?

The InChIKey is FLUPNKIPUBRYRE-KTNUSRPESA-N. The full InChI is InChI=1S/C22H24N4O4.C21H22N4O4.C20H21BrN4O2.CO/c1-30-22(29)17-6-7-20-24-19(14-26(20)12-17)21(28)23-10-18(27)13-25-9-8-15-4-2-3-5-16(15)11-25;26-17(12-24-8-7-14-3-1-2-4-15(14)10-24)9-22-20(27)18-13-25-11-16(21(28)29)5-6-19(25)23-18;21-16-5-6-19-23-18(13-25(19)11-16)20(27)22-9-17(26)12-24-8-7-14-3-1-2-4-15(14)10-24;1-2/h2-7,12,14,18,27H,8-11,13H2,1H3,(H,23,28);1-6,11,13,17,26H,7-10,12H2,(H,22,27)(H,28,29);1-6,11,13,17,26H,7-10,12H2,(H,22,27);/t18-;2*17-;/m111./s1.

What are the key properties of 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate?

6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 1260.22 g/mol, XLogP of 4.66, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide;carbon monoxide;2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylic acid;methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 163554429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).