2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

C36H35BrN6O6 — CID 99673420

About 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (PubChem CID 99673420) has the molecular formula C36H35BrN6O6 and a molecular weight of 727.62 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• PubChem CID: 99673420
• Molecular Formula: C36H35BrN6O6
• Molecular Weight: 727.62 g/mol
• Exact Mass: 726.18
• IUPAC Name: 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• SMILES: COc1ccc(Br)c(C(=O)Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C36H35BrN6O6/c1-49-28-10-11-30(37)29(19-28)35(45)38-31-18-24(36(46)40-15-13-39(14-16-40)26-6-8-27(9-7-26)43(47)48)5-12-33(31)41-20-23-17-25(22-41)32-3-2-4-34(44)42(32)21-23/h2-12,18-19,23,25H,13-17,20-22H2,1H3,(H,38,45)/t23-,25+/m1/s1
• InChIKey: UYWPTBLXXZIFKO-NOZRDPDXSA-N
• XLogP: 5.37
• TPSA: 130.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The IUPAC name of 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (CID 99673420) is 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

What is the SMILES notation for 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The canonical SMILES for 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is COc1ccc(Br)c(C(=O)Nc2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The InChIKey is UYWPTBLXXZIFKO-NOZRDPDXSA-N. The full InChI is InChI=1S/C36H35BrN6O6/c1-49-28-10-11-30(37)29(19-28)35(45)38-31-18-24(36(46)40-15-13-39(14-16-40)26-6-8-27(9-7-26)43(47)48)5-12-33(31)41-20-23-17-25(22-41)32-3-2-4-34(44)42(32)21-23/h2-12,18-19,23,25H,13-17,20-22H2,1H3,(H,38,45)/t23-,25+/m1/s1.

What are the key properties of 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide has a molecular weight of 727.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methoxy-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is sourced from PubChem (CID 99673420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).