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

C19H24N2O2 — CID 22858927

IUPAC(3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2[C@H](CC[C@@H]3O)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H24N2O2/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15/h1-3,12-13,16-17,22H,4-11H2/t13-,16-,17+/m1/s1
InChIKeyTZDXMUXWGXFPLG-XYPHTWIQSA-N
MW312.41 g/mol
LogP2.15
Rot. Bonds1

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

(3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (PubChem CID 22858927) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name(3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
PubChem CID22858927
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2[C@H](CC[C@@H]3O)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H24N2O2/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15/h1-3,12-13,16-17,22H,4-11H2/t13-,16-,17+/m1/s1
InChIKeyTZDXMUXWGXFPLG-XYPHTWIQSA-N
XLogP2.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (CID 22858927) is (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3c2[C@H](CC[C@@H]3O)CN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The InChIKey is TZDXMUXWGXFPLG-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15/h1-3,12-13,16-17,22H,4-11H2/t13-,16-,17+/m1/s1.
What are the key properties of (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
(3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one has a molecular weight of 312.41 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 22858927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).