[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C23H29N3O4 — CID 135569648

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135569648) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• PubChem CID: 135569648
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• SMILES: CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C1
• InChI: InChI=1S/C23H29N3O4/c1-22(2)10-15-11-23(3,13-22)14-26(15)19(27)12-30-20(28)9-8-18-24-17-7-5-4-6-16(17)21(29)25-18/h4-7,15H,8-14H2,1-3H3,(H,24,25,29)/t15-,23-/m1/s1
• InChIKey: RXWOEDCCJCMLLF-IQMFZBJNSA-N
• XLogP: 2.83
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135569648) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C1.

What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The InChIKey is RXWOEDCCJCMLLF-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-22(2)10-15-11-23(3,13-22)14-26(15)19(27)12-30-20(28)9-8-18-24-17-7-5-4-6-16(17)21(29)25-18/h4-7,15H,8-14H2,1-3H3,(H,24,25,29)/t15-,23-/m1/s1.

What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 411.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135569648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).