7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid

C34H49BrClN3O5 — CID 71711710

About 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 71711710) has the molecular formula C34H49BrClN3O5 and a molecular weight of 695.14 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid
• PubChem CID: 71711710
• Molecular Formula: C34H49BrClN3O5
• Molecular Weight: 695.14 g/mol
• Exact Mass: 693.25
• IUPAC Name: 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
• InChI: InChI=1S/C18H32O2.C16H17BrClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-6,8,14-15,19,23H,1-4,7H2/b7-6-,10-9-;/t;14-,15+/m.1/s1
• InChIKey: ONEYBSZZIUJOLW-AKZSIMLDSA-N
• XLogP: 7.77
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.14
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid?

The IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 71711710) is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid.

What is the SMILES notation for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid?

The canonical SMILES for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.

What is the InChIKey of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid?

The InChIKey is ONEYBSZZIUJOLW-AKZSIMLDSA-N. The full InChI is InChI=1S/C18H32O2.C16H17BrClN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-6,8,14-15,19,23H,1-4,7H2/b7-6-,10-9-;/t;14-,15+/m.1/s1.

What are the key properties of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid?

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 695.14 g/mol, XLogP of 7.77, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 71711710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).