dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate

C26H32BrN3O6 — CID 168648148

About dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648148) has the molecular formula C26H32BrN3O6 and a molecular weight of 562.46 g/mol. Its IUPAC name is dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
• PubChem CID: 168648148
• Molecular Formula: C26H32BrN3O6
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.15
• IUPAC Name: dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2NC2CCN(C(=O)OC(C)(C)C)CC2)C=CC=C1
• InChI: InChI=1S/C26H32BrN3O6/c1-26(2,3)36-25(33)29-14-11-18(12-15-29)28-20-10-9-17(27)16-21(20)30-13-7-6-8-19(23(31)34-4)22(30)24(32)35-5/h6-10,13,16,18,28H,11-12,14-15H2,1-5H3
• InChIKey: IVTRMHFOWCZHEG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate (CID 168648148) is dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2NC2CCN(C(=O)OC(C)(C)C)CC2)C=CC=C1.

What is the InChIKey of dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate?

The InChIKey is IVTRMHFOWCZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O6/c1-26(2,3)36-25(33)29-14-11-18(12-15-29)28-20-10-9-17(27)16-21(20)30-13-7-6-8-19(23(31)34-4)22(30)24(32)35-5/h6-10,13,16,18,28H,11-12,14-15H2,1-5H3.

What are the key properties of dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate?

dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 562.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).