methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate

C41H40Br2N4O7 — CID 157481036

About methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate

methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate (PubChem CID 157481036) has the molecular formula C41H40Br2N4O7 and a molecular weight of 860.60 g/mol. Its IUPAC name is methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate
• PubChem CID: 157481036
• Molecular Formula: C41H40Br2N4O7
• Molecular Weight: 860.60 g/mol
• Exact Mass: 858.13
• IUPAC Name: methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate
• SMILES: COC(=O)C1=Cc2cc(Br)cnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.COC(=O)C1=Cc2cc(Br)cnc2C(O)c2ccccc21
• InChI: InChI=1S/C25H28BrN3O4.C16H12BrNO3/c1-25(2,3)33-24(31)29-11-9-28(10-12-29)22-19-8-6-5-7-18(19)20(23(30)32-4)14-16-13-17(26)15-27-21(16)22;1-21-16(20)13-7-9-6-10(17)8-18-14(9)15(19)12-5-3-2-4-11(12)13/h5-8,13-15,22H,9-12H2,1-4H3;2-8,15,19H,1H3
• InChIKey: BWDVCVRLFCLXHN-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 131.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.60
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate?

The IUPAC name of methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate (CID 157481036) is methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate.

What is the SMILES notation for methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate?

The canonical SMILES for methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate is COC(=O)C1=Cc2cc(Br)cnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.COC(=O)C1=Cc2cc(Br)cnc2C(O)c2ccccc21.

What is the InChIKey of methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate?

The InChIKey is BWDVCVRLFCLXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O4.C16H12BrNO3/c1-25(2,3)33-24(31)29-11-9-28(10-12-29)22-19-8-6-5-7-18(19)20(23(30)32-4)14-16-13-17(26)15-27-21(16)22;1-21-16(20)13-7-9-6-10(17)8-18-14(9)15(19)12-5-3-2-4-11(12)13/h5-8,13-15,22H,9-12H2,1-4H3;2-8,15,19H,1H3.

What are the key properties of methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate?

methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate has a molecular weight of 860.60 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate is sourced from PubChem (CID 157481036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).