7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C47H60Br2Cl2N6O13 — CID 158979730

About 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 158979730) has the molecular formula C47H60Br2Cl2N6O13 and a molecular weight of 1147.74 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
• PubChem CID: 158979730
• Molecular Formula: C47H60Br2Cl2N6O13
• Molecular Weight: 1147.74 g/mol
• Exact Mass: 1144.20
• IUPAC Name: 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
• InChI: InChI=1S/C21H25BrClN3O5.C16H17BrClN3O3.C10H18O5/c1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29;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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h8-9,11,17-18,28H,4-7,10H2,1-3H3;5-6,8,14-15,19,23H,1-4,7H2;1-6H3/t17-,18+;14-,15+;/m11./s1
• InChIKey: JOVOCUOPOVLAHU-DWYNSCMHSA-N
• XLogP: 8.29
• TPSA: 247.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.74
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 158979730) is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

What is the SMILES notation for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The canonical SMILES for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.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;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The InChIKey is JOVOCUOPOVLAHU-DWYNSCMHSA-N. The full InChI is InChI=1S/C21H25BrClN3O5.C16H17BrClN3O3.C10H18O5/c1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29;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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h8-9,11,17-18,28H,4-7,10H2,1-3H3;5-6,8,14-15,19,23H,1-4,7H2;1-6H3/t17-,18+;14-,15+;/m11./s1.

What are the key properties of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 1147.74 g/mol, XLogP of 8.29, 8 rotatable bonds, 3 hydrogen bond donors, and 18 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;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 158979730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).