tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C49H56BrN11O8 — CID 162085304

About tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 162085304) has the molecular formula C49H56BrN11O8 and a molecular weight of 1006.96 g/mol. Its IUPAC name is tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 162085304
• Molecular Formula: C49H56BrN11O8
• Molecular Weight: 1006.96 g/mol
• Exact Mass: 1005.35
• IUPAC Name: tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(Br)n2)CC1.COc1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2
• InChI: InChI=1S/C29H32N6O5.C20H24BrN5O3/c1-29(2,3)40-28(38)34-14-12-33(13-15-34)24-10-11-30-17-23(24)32-26(36)22-6-5-7-25(31-22)35-18-19-8-9-20(39-4)16-21(19)27(35)37;1-20(2,3)29-19(28)26-11-9-25(10-12-26)16-7-8-22-13-15(16)24-18(27)14-5-4-6-17(21)23-14/h5-11,16-17H,12-15,18H2,1-4H3,(H,32,36);4-8,13H,9-12H2,1-3H3,(H,24,27)
• InChIKey: ZCWOHSVKPREGBB-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 204.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.96
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 162085304) is tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(Br)n2)CC1.COc1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2.

What is the InChIKey of tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is ZCWOHSVKPREGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5.C20H24BrN5O3/c1-29(2,3)40-28(38)34-14-12-33(13-15-34)24-10-11-30-17-23(24)32-26(36)22-6-5-7-25(31-22)35-18-19-8-9-20(39-4)16-21(19)27(35)37;1-20(2,3)29-19(28)26-11-9-25(10-12-26)16-7-8-22-13-15(16)24-18(27)14-5-4-6-17(21)23-14/h5-11,16-17H,12-15,18H2,1-4H3,(H,32,36);4-8,13H,9-12H2,1-3H3,(H,24,27).

What are the key properties of tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1006.96 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162085304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).