6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C36H28BrN7O8 — CID 136815900

About 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136815900) has the molecular formula C36H28BrN7O8 and a molecular weight of 766.57 g/mol. Its IUPAC name is 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 136815900
• Molecular Formula: C36H28BrN7O8
• Molecular Weight: 766.57 g/mol
• Exact Mass: 765.12
• IUPAC Name: 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• SMILES: O=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C36H28BrN7O8/c37-24-12-13-27-26(19-24)32(21-8-3-1-4-9-21)33(35(45)38-27)28-20-29(22-10-7-11-25(16-22)42(47)48)41(39-28)36(46)23-17-30(43(49)50)34(31(18-23)44(51)52)40-14-5-2-6-15-40/h1,3-4,7-13,16-19,29H,2,5-6,14-15,20H2,(H,38,45)/t29-/m0/s1
• InChIKey: FBJFRFJICVZTJC-LJAQVGFWSA-N
• XLogP: 7.66
• TPSA: 198.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.57
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136815900) is 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is O=C(c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The InChIKey is FBJFRFJICVZTJC-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H28BrN7O8/c37-24-12-13-27-26(19-24)32(21-8-3-1-4-9-21)33(35(45)38-27)28-20-29(22-10-7-11-25(16-22)42(47)48)41(39-28)36(46)23-17-30(43(49)50)34(31(18-23)44(51)52)40-14-5-2-6-15-40/h1,3-4,7-13,16-19,29H,2,5-6,14-15,20H2,(H,38,45)/t29-/m0/s1.

What are the key properties of 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 766.57 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3S)-2-(3,5-dinitro-4-piperidin-1-ylbenzoyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136815900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).