methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one

C51H58BrN10O7+ — CID 158180574

About methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one

methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one (PubChem CID 158180574) has the molecular formula C51H58BrN10O7+ and a molecular weight of 1002.99 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one
• PubChem CID: 158180574
• Molecular Formula: C51H58BrN10O7+
• Molecular Weight: 1002.99 g/mol
• Exact Mass: 1001.37
• IUPAC Name: methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one
• SMILES: COC(=O)[C@H](N)Cc1cc(Br)c2[nH]ncc2c1.Cc1cc(C[C@@H](NC(=O)N2CCC([N+]3=Cc4ccccc4CC3=O)CC2)C(=O)O)cc2cn[nH]c12.O=C1Cc2ccccc2CN1C1CCNCC1
• InChI: InChI=1S/C26H27N5O4.C14H18N2O.C11H12BrN3O2/c1-16-10-17(11-20-14-27-29-24(16)20)12-22(25(33)34)28-26(35)30-8-6-21(7-9-30)31-15-19-5-3-2-4-18(19)13-23(31)32;17-14-9-11-3-1-2-4-12(11)10-16(14)13-5-7-15-8-6-13;1-17-11(16)9(13)4-6-2-7-5-14-15-10(7)8(12)3-6/h2-5,10-11,14-15,21-22H,6-9,12-13H2,1H3,(H2-,27,28,29,33,34,35);1-4,13,15H,5-10H2;2-3,5,9H,4,13H2,1H3,(H,14,15)/p+1/t22-;;9-/m1.1/s1
• InChIKey: XYKXPPYSGJFQRH-LXHSRMHWSA-O
• XLogP: 4.95
• TPSA: 231.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.99
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one?

The IUPAC name of methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one (CID 158180574) is methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one is COC(=O)[C@H](N)Cc1cc(Br)c2[nH]ncc2c1.Cc1cc(C[C@@H](NC(=O)N2CCC([N+]3=Cc4ccccc4CC3=O)CC2)C(=O)O)cc2cn[nH]c12.O=C1Cc2ccccc2CN1C1CCNCC1.

What is the InChIKey of methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one?

The InChIKey is XYKXPPYSGJFQRH-LXHSRMHWSA-O. The full InChI is InChI=1S/C26H27N5O4.C14H18N2O.C11H12BrN3O2/c1-16-10-17(11-20-14-27-29-24(16)20)12-22(25(33)34)28-26(35)30-8-6-21(7-9-30)31-15-19-5-3-2-4-18(19)13-23(31)32;17-14-9-11-3-1-2-4-12(11)10-16(14)13-5-7-15-8-6-13;1-17-11(16)9(13)4-6-2-7-5-14-15-10(7)8(12)3-6/h2-5,10-11,14-15,21-22H,6-9,12-13H2,1H3,(H2-,27,28,29,33,34,35);1-4,13,15H,5-10H2;2-3,5,9H,4,13H2,1H3,(H,14,15)/p+1/t22-;;9-/m1.1/s1.

What are the key properties of methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one?

methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one has a molecular weight of 1002.99 g/mol, XLogP of 4.95, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-amino-3-(7-bromo-1H-indazol-5-yl)propanoate;(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[[4-(3-oxo-4H-isoquinolin-2-ium-2-yl)piperidine-1-carbonyl]amino]propanoic acid;2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158180574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).