8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone

C159H168BBr3N12O25 — CID 159305112

About 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone

8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 159305112) has the molecular formula C159H168BBr3N12O25 and a molecular weight of 2897.68 g/mol. Its IUPAC name is 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

• Compound Name: 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
• PubChem CID: 159305112
• Molecular Formula: C159H168BBr3N12O25
• Molecular Weight: 2897.68 g/mol
• Exact Mass: 2892.99
• IUPAC Name: 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
• SMILES: CC1(C)OB(c2ccc(C3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)OC1(C)C.COC(=O)c1cccc2cc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ncc12.COC(=O)c1cccc2cc(=O)[nH]cc12.COC(=O)c1cccc2cc(C)ncc12.COC(OC)C(=O)NCc1ccccc1Br.NCc1ccccc1Br.O=C(O)c1cccc2cc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ncc12.O=C(O)c1cccc2cc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ncc12.O=c1cc2cccc(Br)c2c[nH]1
• InChI: InChI=1S/C29H30N2O4.2C28H28N2O4.C24H34BNO4.C12H11NO2.C11H14BrNO3.C11H9NO3.C9H6BrNO.C7H8BrN/c1-34-28(33)22-5-2-4-21-16-25(30-18-23(21)22)20-9-7-19(8-10-20)24-17-29(24)11-13-31(14-12-29)27(32)26-6-3-15-35-26;2*31-26(25-5-2-14-34-25)30-12-10-28(11-13-30)16-23(28)18-6-8-19(9-7-18)24-15-20-3-1-4-21(27(32)33)22(20)17-29-24;1-22(2)23(3,4)30-25(29-22)18-9-7-17(8-10-18)19-16-24(19)11-13-26(14-12-24)21(27)20-6-5-15-28-20;1-8-6-9-4-3-5-10(12(14)15-2)11(9)7-13-8;1-15-11(16-2)10(14)13-7-8-5-3-4-6-9(8)12;1-15-11(14)8-4-2-3-7-5-10(13)12-6-9(7)8;10-8-3-1-2-6-4-9(12)11-5-7(6)8;8-7-4-2-1-3-6(7)5-9/h2,4-5,7-10,16,18,24,26H,3,6,11-15,17H2,1H3;2*1,3-4,6-9,15,17,23,25H,2,5,10-14,16H2,(H,32,33);7-10,19-20H,5-6,11-16H2,1-4H3;3-7H,1-2H3;3-6,11H,7H2,1-2H3,(H,13,14);2-6H,1H3,(H,12,13);1-5H,(H,11,12);1-4H,5,9H2/t24?,26-;23-,25+;23-,25-;19?,20-;;;;;/m1011...../s1
• InChIKey: LBVADWVQHHITJZ-JYLQWXDCSA-N
• XLogP: 27.50
• TPSA: 480.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2897.68
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The IUPAC name of 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone (CID 159305112) is 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone.

What is the SMILES notation for 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The canonical SMILES for 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone is CC1(C)OB(c2ccc(C3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)OC1(C)C.COC(=O)c1cccc2cc(-c3ccc(C4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ncc12.COC(=O)c1cccc2cc(=O)[nH]cc12.COC(=O)c1cccc2cc(C)ncc12.COC(OC)C(=O)NCc1ccccc1Br.NCc1ccccc1Br.O=C(O)c1cccc2cc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ncc12.O=C(O)c1cccc2cc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ncc12.O=c1cc2cccc(Br)c2c[nH]1.

What is the InChIKey of 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The InChIKey is LBVADWVQHHITJZ-JYLQWXDCSA-N. The full InChI is InChI=1S/C29H30N2O4.2C28H28N2O4.C24H34BNO4.C12H11NO2.C11H14BrNO3.C11H9NO3.C9H6BrNO.C7H8BrN/c1-34-28(33)22-5-2-4-21-16-25(30-18-23(21)22)20-9-7-19(8-10-20)24-17-29(24)11-13-31(14-12-29)27(32)26-6-3-15-35-26;2*31-26(25-5-2-14-34-25)30-12-10-28(11-13-30)16-23(28)18-6-8-19(9-7-18)24-15-20-3-1-4-21(27(32)33)22(20)17-29-24;1-22(2)23(3,4)30-25(29-22)18-9-7-17(8-10-18)19-16-24(19)11-13-26(14-12-24)21(27)20-6-5-15-28-20;1-8-6-9-4-3-5-10(12(14)15-2)11(9)7-13-8;1-15-11(16-2)10(14)13-7-8-5-3-4-6-9(8)12;1-15-11(14)8-4-2-3-7-5-10(13)12-6-9(7)8;10-8-3-1-2-6-4-9(12)11-5-7(6)8;8-7-4-2-1-3-6(7)5-9/h2,4-5,7-10,16,18,24,26H,3,6,11-15,17H2,1H3;2*1,3-4,6-9,15,17,23,25H,2,5,10-14,16H2,(H,32,33);7-10,19-20H,5-6,11-16H2,1-4H3;3-7H,1-2H3;3-6,11H,7H2,1-2H3,(H,13,14);2-6H,1H3,(H,12,13);1-5H,(H,11,12);1-4H,5,9H2/t24?,26-;23-,25+;23-,25-;19?,20-;;;;;/m1011...../s1.

What are the key properties of 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 2897.68 g/mol, XLogP of 27.50, 23 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2H-isoquinolin-3-one;(2-bromophenyl)methanamine;N-[(2-bromophenyl)methyl]-2,2-dimethoxyacetamide;methyl 3-methylisoquinoline-8-carboxylate;methyl 3-oxo-2H-isoquinoline-8-carboxylate;methyl 3-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylate;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]isoquinoline-8-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 159305112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).