9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride

C149H159Br3ClN29O23 — CID 167554475

IUPAC9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3cnc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.Cl.Nc1ncc(Br)c2ccccc12.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6)c5)cnc2c34)C(=O)N1.O=C1Nc2ncc(Br)c3cccc1c23
InChIInChI=1S/C29H32N6O5.C25H28N4O4.C24H24N6O3.C24H27N5O3.C14H21N3O3.C10H5BrN2O.C9H7BrN2.C9H8O2.C5H6BrNO2.ClH/c1-29(2,3)40-28(39)33-11-9-19(10-12-33)34-16-17(14-31-34)13-18-15-30-25-24-20(18)5-4-6-21(24)27(38)35(25)22-7-8-23(36)32-26(22)37;1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20;31-20-5-4-19(23(32)28-20)30-22-21-17(2-1-3-18(21)24(30)33)15(12-26-22)10-14-11-27-29(13-14)16-6-8-25-9-7-16;1-24(2,3)32-23(31)28-9-7-17(8-10-28)29-14-15(12-26-29)11-16-13-25-21-20-18(16)5-4-6-19(20)22(30)27-21;1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17;11-7-4-12-9-8-5(7)2-1-3-6(8)10(14)13-9;10-8-5-12-9(11)7-4-2-1-3-6(7)8;10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;6-3-1-2-4(8)7-5(3)9;/h4-6,14-16,19,22H,7-13H2,1-3H3,(H,32,36,37);4-8,13-14,16,22,30H,9-12H2,1-3H3,(H,27,31);1-3,11-13,16,19,25H,4-10H2,(H,28,31,32);4-6,12-14,17H,7-11H2,1-3H3,(H,25,27,30);8-10,12H,4-7H2,1-3H3;1-4H,(H,12,13,14);1-5H,(H2,11,12);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H
InChIKeyKAKJRJCWEPVBJA-UHFFFAOYSA-N
MW2999.26 g/mol
LogP21.94
Rot. Bonds17

About 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride

9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 167554475) has the molecular formula C149H159Br3ClN29O23 and a molecular weight of 2999.26 g/mol. Its IUPAC name is 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID167554475
Molecular FormulaC149H159Br3ClN29O23
Molecular Weight2999.26 g/mol
Exact Mass2993.94
IUPAC Name9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3cnc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.Cl.Nc1ncc(Br)c2ccccc12.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6)c5)cnc2c34)C(=O)N1.O=C1Nc2ncc(Br)c3cccc1c23
InChIInChI=1S/C29H32N6O5.C25H28N4O4.C24H24N6O3.C24H27N5O3.C14H21N3O3.C10H5BrN2O.C9H7BrN2.C9H8O2.C5H6BrNO2.ClH/c1-29(2,3)40-28(39)33-11-9-19(10-12-33)34-16-17(14-31-34)13-18-15-30-25-24-20(18)5-4-6-21(24)27(38)35(25)22-7-8-23(36)32-26(22)37;1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20;31-20-5-4-19(23(32)28-20)30-22-21-17(2-1-3-18(21)24(30)33)15(12-26-22)10-14-11-27-29(13-14)16-6-8-25-9-7-16;1-24(2,3)32-23(31)28-9-7-17(8-10-28)29-14-15(12-26-29)11-16-13-25-21-20-18(16)5-4-6-19(20)22(30)27-21;1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17;11-7-4-12-9-8-5(7)2-1-3-6(8)10(14)13-9;10-8-5-12-9(11)7-4-2-1-3-6(7)8;10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;6-3-1-2-4(8)7-5(3)9;/h4-6,14-16,19,22H,7-13H2,1-3H3,(H,32,36,37);4-8,13-14,16,22,30H,9-12H2,1-3H3,(H,27,31);1-3,11-13,16,19,25H,4-10H2,(H,28,31,32);4-6,12-14,17H,7-11H2,1-3H3,(H,25,27,30);8-10,12H,4-7H2,1-3H3;1-4H,(H,12,13,14);1-5H,(H2,11,12);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H
InChIKeyKAKJRJCWEPVBJA-UHFFFAOYSA-N
XLogP21.94
TPSA650.79 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds17
Heavy Atoms205
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002999.26
LogP ≤ 521.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride (CID 167554475) is 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride is CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3cnc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Cc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.Cl.Nc1ncc(Br)c2ccccc12.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCNCC6)c5)cnc2c34)C(=O)N1.O=C1Nc2ncc(Br)c3cccc1c23.
What is the InChIKey of 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is KAKJRJCWEPVBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5.C25H28N4O4.C24H24N6O3.C24H27N5O3.C14H21N3O3.C10H5BrN2O.C9H7BrN2.C9H8O2.C5H6BrNO2.ClH/c1-29(2,3)40-28(39)33-11-9-19(10-12-33)34-16-17(14-31-34)13-18-15-30-25-24-20(18)5-4-6-21(24)27(38)35(25)22-7-8-23(36)32-26(22)37;1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20;31-20-5-4-19(23(32)28-20)30-22-21-17(2-1-3-18(21)24(30)33)15(12-26-22)10-14-11-27-29(13-14)16-6-8-25-9-7-16;1-24(2,3)32-23(31)28-9-7-17(8-10-28)29-14-15(12-26-29)11-16-13-25-21-20-18(16)5-4-6-19(20)22(30)27-21;1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17;11-7-4-12-9-8-5(7)2-1-3-6(8)10(14)13-9;10-8-5-12-9(11)7-4-2-1-3-6(7)8;10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;6-3-1-2-4(8)7-5(3)9;/h4-6,14-16,19,22H,7-13H2,1-3H3,(H,32,36,37);4-8,13-14,16,22,30H,9-12H2,1-3H3,(H,27,31);1-3,11-13,16,19,25H,4-10H2,(H,28,31,32);4-6,12-14,17H,7-11H2,1-3H3,(H,25,27,30);8-10,12H,4-7H2,1-3H3;1-4H,(H,12,13,14);1-5H,(H2,11,12);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H.
What are the key properties of 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride?
9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 2999.26 g/mol, XLogP of 21.94, 17 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one;4-bromoisoquinolin-1-amine;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 167554475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).