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

C23H28N2O5 — CID 71511340

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

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(E)-but-2-enedioic acid (PubChem CID 71511340) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 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;(E)-but-2-enedioic 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;(E)-but-2-enedioic acid
• PubChem CID: 71511340
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(E)-but-2-enedioic acid
• SMILES: O=C(O)/C=C/C(=O)O.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C19H24N2O.C4H4O4/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;5-3(6)1-2-4(7)8/h2,4,6,13,15,17H,1,3,5,7-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17-;/m1./s1
• InChIKey: YGGSQSUZCBHOOM-IXDJWUIGSA-N
• XLogP: 2.37
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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;(E)-but-2-enedioic 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;(E)-but-2-enedioic acid (CID 71511340) is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(E)-but-2-enedioic 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;(E)-but-2-enedioic 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;(E)-but-2-enedioic acid is O=C(O)/C=C/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;(E)-but-2-enedioic acid?

The InChIKey is YGGSQSUZCBHOOM-IXDJWUIGSA-N. The full InChI is InChI=1S/C19H24N2O.C4H4O4/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;5-3(6)1-2-4(7)8/h2,4,6,13,15,17H,1,3,5,7-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/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;(E)-but-2-enedioic acid?

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(E)-but-2-enedioic acid has a molecular weight of 412.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 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;(E)-but-2-enedioic acid is sourced from PubChem (CID 71511340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).