6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

C16H16Cl3N3O3 — CID 58482464

About 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one (PubChem CID 58482464) has the molecular formula C16H16Cl3N3O3 and a molecular weight of 404.68 g/mol. Its IUPAC name is 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
• PubChem CID: 58482464
• Molecular Formula: C16H16Cl3N3O3
• Molecular Weight: 404.68 g/mol
• Exact Mass: 403.03
• IUPAC Name: 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
• SMILES: O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2c(Cl)c(Cl)c(Cl)cc2c1=O
• InChI: InChI=1S/C16H16Cl3N3O3/c17-10-5-9-15(14(19)13(10)18)21-7-22(16(9)25)6-8(23)4-11-12(24)2-1-3-20-11/h5,7,11-12,20,24H,1-4,6H2/t11-,12+/m0/s1
• InChIKey: IGZGDIBPIKMGNA-NWDGAFQWSA-N
• XLogP: 2.43
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.68
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?

The IUPAC name of 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one (CID 58482464) is 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one.

What is the SMILES notation for 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?

The canonical SMILES for 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one is O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2c(Cl)c(Cl)c(Cl)cc2c1=O.

What is the InChIKey of 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?

The InChIKey is IGZGDIBPIKMGNA-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H16Cl3N3O3/c17-10-5-9-15(14(19)13(10)18)21-7-22(16(9)25)6-8(23)4-11-12(24)2-1-3-20-11/h5,7,11-12,20,24H,1-4,6H2/t11-,12+/m0/s1.

What are the key properties of 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one?

6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one has a molecular weight of 404.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 58482464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).