6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride

C144H152Br2ClN33O22 — CID 167646812

IUPAC6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.Cl.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCNCC6)c5)ncc2c34)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23
InChIInChI=1S/C32H29N7O4.C28H31N7O5.C23H23N7O3.C23H26N6O3.C13H22N4O2.C11H6BrNO.C9H8O2.C5H6BrNO2.ClH/c40-19-5-4-17(29(41)36-19)39-18-11-33-28(15-2-1-3-16(20(15)18)30(39)42)35-13-10-34-38(12-13)14-6-8-37(9-7-14)31(43)32-25-22-21-23(25)27(32)24(21)26(22)32;1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-24-18-5-4-6-19-23(18)21(14-29-24)35(26(19)38)20-7-8-22(36)32-25(20)37;31-19-5-4-17(22(32)28-19)30-18-11-25-21(15-2-1-3-16(20(15)18)23(30)33)27-13-10-26-29(12-13)14-6-8-24-9-7-14;1-23(2,3)32-22(31)28-9-7-15(8-10-28)29-13-14(11-25-29)26-20-16-5-4-6-17-19(16)18(12-24-20)27-21(17)30;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;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;/h1-3,10-12,14,17,21-27H,4-9H2,(H,33,35)(H,36,40,41);4-6,13-15,17,20H,7-12H2,1-3H3,(H,29,31)(H,32,36,37);1-3,10-12,14,17,24H,4-9H2,(H,25,27)(H,28,31,32);4-6,11-13,15H,7-10H2,1-3H3,(H,24,26)(H,27,30);8-9,11H,4-7,14H2,1-3H3;1-5H,(H,13,14);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H
InChIKeyPYAMNPJNLWUBCF-UHFFFAOYSA-N
MW2892.27 g/mol
LogP18.41
Rot. Bonds18

About 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 167646812) has the molecular formula C144H152Br2ClN33O22 and a molecular weight of 2892.27 g/mol. Its IUPAC name is 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 Name6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID167646812
Molecular FormulaC144H152Br2ClN33O22
Molecular Weight2892.27 g/mol
Exact Mass2887.98
IUPAC Name6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.Cl.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCNCC6)c5)ncc2c34)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23
InChIInChI=1S/C32H29N7O4.C28H31N7O5.C23H23N7O3.C23H26N6O3.C13H22N4O2.C11H6BrNO.C9H8O2.C5H6BrNO2.ClH/c40-19-5-4-17(29(41)36-19)39-18-11-33-28(15-2-1-3-16(20(15)18)30(39)42)35-13-10-34-38(12-13)14-6-8-37(9-7-14)31(43)32-25-22-21-23(25)27(32)24(21)26(22)32;1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-24-18-5-4-6-19-23(18)21(14-29-24)35(26(19)38)20-7-8-22(36)32-25(20)37;31-19-5-4-17(22(32)28-19)30-18-11-25-21(15-2-1-3-16(20(15)18)23(30)33)27-13-10-26-29(12-13)14-6-8-24-9-7-14;1-23(2,3)32-22(31)28-9-7-15(8-10-28)29-13-14(11-25-29)26-20-16-5-4-6-17-19(16)18(12-24-20)27-21(17)30;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;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;/h1-3,10-12,14,17,21-27H,4-9H2,(H,33,35)(H,36,40,41);4-6,13-15,17,20H,7-12H2,1-3H3,(H,29,31)(H,32,36,37);1-3,10-12,14,17,24H,4-9H2,(H,25,27)(H,28,31,32);4-6,11-13,15H,7-10H2,1-3H3,(H,24,26)(H,27,30);8-9,11H,4-7,14H2,1-3H3;1-5H,(H,13,14);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H
InChIKeyPYAMNPJNLWUBCF-UHFFFAOYSA-N
XLogP18.41
TPSA676.87 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds18
Heavy Atoms202
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002892.27
LogP ≤ 518.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride (CID 167646812) is 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.Cl.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCN(C(=O)C78C9C%10C%11C9C7C%11C%108)CC6)c5)ncc2c34)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Nc5cnn(C6CCNCC6)c5)ncc2c34)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.
What is the InChIKey of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 PYAMNPJNLWUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O4.C28H31N7O5.C23H23N7O3.C23H26N6O3.C13H22N4O2.C11H6BrNO.C9H8O2.C5H6BrNO2.ClH/c40-19-5-4-17(29(41)36-19)39-18-11-33-28(15-2-1-3-16(20(15)18)30(39)42)35-13-10-34-38(12-13)14-6-8-37(9-7-14)31(43)32-25-22-21-23(25)27(32)24(21)26(22)32;1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-24-18-5-4-6-19-23(18)21(14-29-24)35(26(19)38)20-7-8-22(36)32-25(20)37;31-19-5-4-17(22(32)28-19)30-18-11-25-21(15-2-1-3-16(20(15)18)23(30)33)27-13-10-26-29(12-13)14-6-8-24-9-7-14;1-23(2,3)32-22(31)28-9-7-15(8-10-28)29-13-14(11-25-29)26-20-16-5-4-6-17-19(16)18(12-24-20)27-21(17)30;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;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;/h1-3,10-12,14,17,21-27H,4-9H2,(H,33,35)(H,36,40,41);4-6,13-15,17,20H,7-12H2,1-3H3,(H,29,31)(H,32,36,37);1-3,10-12,14,17,24H,4-9H2,(H,25,27)(H,28,31,32);4-6,11-13,15H,7-10H2,1-3H3,(H,24,26)(H,27,30);8-9,11H,4-7,14H2,1-3H3;1-5H,(H,13,14);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H.
What are the key properties of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;hydrochloride?
6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 2892.27 g/mol, XLogP of 18.41, 18 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[9-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;3-[3-oxo-9-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,10-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 167646812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).