(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid

C22H28N2O4 — CID 71511316

About (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid (PubChem CID 71511316) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid.

Molecular Properties

• Compound Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid
• PubChem CID: 71511316
• Molecular Formula: C22H28N2O4
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.20
• IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid
• SMILES: CC(=O)C(=O)O.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C19H24N2O.C3H4O3/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;1-2(4)3(5)6/h2,4,6,13,15,17H,1,3,5,7-12H2;1H3,(H,5,6)/t15-,17-;/m1./s1
• InChIKey: BXEYOONGMAHUOC-SSPJITILSA-N
• XLogP: 2.32
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid?

The IUPAC name of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid (CID 71511316) is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid.

What is the SMILES notation for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid?

The canonical SMILES for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid is CC(=O)C(=O)O.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2.

What is the InChIKey of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid?

The InChIKey is BXEYOONGMAHUOC-SSPJITILSA-N. The full InChI is InChI=1S/C19H24N2O.C3H4O3/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;1-2(4)3(5)6/h2,4,6,13,15,17H,1,3,5,7-12H2;1H3,(H,5,6)/t15-,17-;/m1./s1.

What are the key properties of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid?

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid is sourced from PubChem (CID 71511316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).