[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate

C81H78Br4Cl4N12O16 — CID 160538245

About [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate

[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate (PubChem CID 160538245) has the molecular formula C81H78Br4Cl4N12O16 and a molecular weight of 1937.01 g/mol. Its IUPAC name is [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate
• PubChem CID: 160538245
• Molecular Formula: C81H78Br4Cl4N12O16
• Molecular Weight: 1937.01 g/mol
• Exact Mass: 1930.11
• IUPAC Name: [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate
• SMILES: CC(=O)O[C@@H]1CCN[C@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)C(=O)O[C@@H]1CCN[C@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.O=C(C[C@@H]1NCC[C@H]1OC(=O)Cc1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O.O=C(C[C@@H]1NCC[C@H]1OC(=O)c1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O
• InChI: InChI=1S/C23H21BrClN3O4.C22H19BrClN3O4.C19H21BrClN3O4.C17H17BrClN3O4/c24-17-11-19-16(10-18(17)25)23(31)28(13-27-19)12-15(29)9-20-21(6-7-26-20)32-22(30)8-14-4-2-1-3-5-14;23-16-10-18-15(9-17(16)24)21(29)27(12-26-18)11-14(28)8-19-20(6-7-25-19)31-22(30)13-4-2-1-3-5-13;1-10(2)19(27)28-17-3-4-22-16(17)5-11(25)8-24-9-23-15-7-13(20)14(21)6-12(15)18(24)26;1-9(23)26-16-2-3-20-15(16)4-10(24)7-22-8-21-14-6-12(18)13(19)5-11(14)17(22)25/h1-5,10-11,13,20-21,26H,6-9,12H2;1-5,9-10,12,19-20,25H,6-8,11H2;6-7,9-10,16-17,22H,3-5,8H2,1-2H3;5-6,8,15-16,20H,2-4,7H2,1H3/t20-,21+;19-,20+;16-,17+;15-,16+/m0000/s1
• InChIKey: QWKZTJCMVGOJBY-IJIYZQKZSA-N
• XLogP: 11.41
• TPSA: 361.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.01
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate?

The IUPAC name of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate (CID 160538245) is [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate.

What is the SMILES notation for [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate?

The canonical SMILES for [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate is CC(=O)O[C@@H]1CCN[C@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)C(=O)O[C@@H]1CCN[C@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.O=C(C[C@@H]1NCC[C@H]1OC(=O)Cc1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O.O=C(C[C@@H]1NCC[C@H]1OC(=O)c1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O.

What is the InChIKey of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate?

The InChIKey is QWKZTJCMVGOJBY-IJIYZQKZSA-N. The full InChI is InChI=1S/C23H21BrClN3O4.C22H19BrClN3O4.C19H21BrClN3O4.C17H17BrClN3O4/c24-17-11-19-16(10-18(17)25)23(31)28(13-27-19)12-15(29)9-20-21(6-7-26-20)32-22(30)8-14-4-2-1-3-5-14;23-16-10-18-15(9-17(16)24)21(29)27(12-26-18)11-14(28)8-19-20(6-7-25-19)31-22(30)13-4-2-1-3-5-13;1-10(2)19(27)28-17-3-4-22-16(17)5-11(25)8-24-9-23-15-7-13(20)14(21)6-12(15)18(24)26;1-9(23)26-16-2-3-20-15(16)4-10(24)7-22-8-21-14-6-12(18)13(19)5-11(14)17(22)25/h1-5,10-11,13,20-21,26H,6-9,12H2;1-5,9-10,12,19-20,25H,6-8,11H2;6-7,9-10,16-17,22H,3-5,8H2,1-2H3;5-6,8,15-16,20H,2-4,7H2,1H3/t20-,21+;19-,20+;16-,17+;15-,16+/m0000/s1.

What are the key properties of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate?

[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate has a molecular weight of 1937.01 g/mol, XLogP of 11.41, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate is sourced from PubChem (CID 160538245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).