(2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide

C39H41BrClN7O2 — CID 59884882

About (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide

(2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide (PubChem CID 59884882) has the molecular formula C39H41BrClN7O2 and a molecular weight of 755.16 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide
• PubChem CID: 59884882
• Molecular Formula: C39H41BrClN7O2
• Molecular Weight: 755.16 g/mol
• Exact Mass: 753.22
• IUPAC Name: (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide
• SMILES: O=C(NCc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1ON(CCCn1ccnc1)Cc1ccccc1
• InChI: InChI=1S/C39H41BrClN7O2/c40-33-22-32-13-12-31-23-34(41)14-15-35(31)38(37(32)43-25-33)46-20-21-48(39(49)44-24-29-8-3-1-4-9-29)36(27-46)50-47(26-30-10-5-2-6-11-30)18-7-17-45-19-16-42-28-45/h1-6,8-11,14-16,19,22-23,25,28,36,38H,7,12-13,17-18,20-21,24,26-27H2,(H,44,49)/t36-,38-/m0/s1
• InChIKey: DTTANPXSBXQJQX-BAEGBANDSA-N
• XLogP: 7.26
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.16
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide?

The IUPAC name of (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide (CID 59884882) is (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide?

The canonical SMILES for (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide is O=C(NCc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1ON(CCCn1ccnc1)Cc1ccccc1.

What is the InChIKey of (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide?

The InChIKey is DTTANPXSBXQJQX-BAEGBANDSA-N. The full InChI is InChI=1S/C39H41BrClN7O2/c40-33-22-32-13-12-31-23-34(41)14-15-35(31)38(37(32)43-25-33)46-20-21-48(39(49)44-24-29-8-3-1-4-9-29)36(27-46)50-47(26-30-10-5-2-6-11-30)18-7-17-45-19-16-42-28-45/h1-6,8-11,14-16,19,22-23,25,28,36,38H,7,12-13,17-18,20-21,24,26-27H2,(H,44,49)/t36-,38-/m0/s1.

What are the key properties of (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide?

(2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide has a molecular weight of 755.16 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-2-[benzyl(3-imidazol-1-ylpropyl)amino]oxy-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 59884882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).