[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

C26H29N3O5 — CID 135909535

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 135909535) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
• PubChem CID: 135909535
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
• SMILES: C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H29N3O5/c1-16-7-6-8-17(2)29(16)23(30)15-33-20-13-11-19(12-14-20)26(32)34-18(3)24-27-22-10-5-4-9-21(22)25(31)28-24/h4-5,9-14,16-18H,6-8,15H2,1-3H3,(H,27,28,31)/t16-,17+,18-/m0/s1
• InChIKey: CLYQAAHPZKPGBF-KSZLIROESA-N
• XLogP: 4.01
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?

The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (CID 135909535) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.

What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?

The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1)c1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?

The InChIKey is CLYQAAHPZKPGBF-KSZLIROESA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16-7-6-8-17(2)29(16)23(30)15-33-20-13-11-19(12-14-20)26(32)34-18(3)24-27-22-10-5-4-9-21(22)25(31)28-24/h4-5,9-14,16-18H,6-8,15H2,1-3H3,(H,27,28,31)/t16-,17+,18-/m0/s1.

What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 463.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 135909535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).