prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate

C22H26BrN3O5S — CID 14699332

About prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate

prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate (PubChem CID 14699332) has the molecular formula C22H26BrN3O5S and a molecular weight of 524.44 g/mol. Its IUPAC name is prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate
• PubChem CID: 14699332
• Molecular Formula: C22H26BrN3O5S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 523.08
• IUPAC Name: prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate
• SMILES: C=CCOC(=O)N1CCC[C@H](OC)[C@H]1CC(=O)Cn1cnc2cc(Br)c(SC)cc2c1=O
• InChI: InChI=1S/C22H26BrN3O5S/c1-4-8-31-22(29)26-7-5-6-19(30-2)18(26)9-14(27)12-25-13-24-17-11-16(23)20(32-3)10-15(17)21(25)28/h4,10-11,13,18-19H,1,5-9,12H2,2-3H3/t18-,19+/m1/s1
• InChIKey: VULJJOIHOGECEJ-MOPGFXCFSA-N
• XLogP: 3.64
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?

The IUPAC name of prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate (CID 14699332) is prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?

The canonical SMILES for prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate is C=CCOC(=O)N1CCC[C@H](OC)[C@H]1CC(=O)Cn1cnc2cc(Br)c(SC)cc2c1=O.

What is the InChIKey of prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?

The InChIKey is VULJJOIHOGECEJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26BrN3O5S/c1-4-8-31-22(29)26-7-5-6-19(30-2)18(26)9-14(27)12-25-13-24-17-11-16(23)20(32-3)10-15(17)21(25)28/h4,10-11,13,18-19H,1,5-9,12H2,2-3H3/t18-,19+/m1/s1.

What are the key properties of prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate?

prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate has a molecular weight of 524.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 14699332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).