9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate

C79H90Br2N20O13 — CID 167627404

About 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate

9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167627404) has the molecular formula C79H90Br2N20O13 and a molecular weight of 1687.52 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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167627404
• Molecular Formula: C79H90Br2N20O13
• Molecular Weight: 1687.52 g/mol
• Exact Mass: 1684.54
• IUPAC Name: 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Br)C(=O)N1.O=C1Nc2ncc(Br)c3cccc1c23
• InChI: InChI=1S/C28H31N7O5.C23H26N6O3.C13H22N4O2.C10H5BrN2O.C5H6BrNO2/c1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37;1-23(2,3)32-22(31)28-9-7-15(8-10-28)29-13-14(11-25-29)26-18-12-24-20-19-16(18)5-4-6-17(19)21(30)27-20;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;11-7-4-12-9-8-5(7)2-1-3-6(8)10(14)13-9;6-3-1-2-4(8)7-5(3)9/h4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37);4-6,11-13,15,26H,7-10H2,1-3H3,(H,24,27,30);8-9,11H,4-7,14H2,1-3H3;1-4H,(H,12,13,14);3H,1-2H2,(H,7,8,9)
• InChIKey: NHNQKLQZKHPHSZ-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 401.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.52
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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'}

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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?

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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 167627404) is 9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.

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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?

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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3cnc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Br)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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is NHNQKLQZKHPHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5.C23H26N6O3.C13H22N4O2.C10H5BrN2O.C5H6BrNO2/c1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37;1-23(2,3)32-22(31)28-9-7-15(8-10-28)29-13-14(11-25-29)26-18-12-24-20-19-16(18)5-4-6-17(19)21(30)27-20;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;11-7-4-12-9-8-5(7)2-1-3-6(8)10(14)13-9;6-3-1-2-4(8)7-5(3)9/h4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37);4-6,11-13,15,26H,7-10H2,1-3H3,(H,24,27,30);8-9,11H,4-7,14H2,1-3H3;1-4H,(H,12,13,14);3H,1-2H2,(H,7,8,9).

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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?

9-bromo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1687.52 g/mol, XLogP of 12.61, 8 rotatable bonds, 7 hydrogen bond donors, and 25 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;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-2,11-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-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167627404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).