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

C19H24N2O2 — CID 11066941

IUPAC(3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2C(CCC3)[C@H](O)N1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H24N2O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20/h1,3,5,12,15-16,19,23H,2,4,6-11H2/t15?,16-,19+/m1/s1
InChIKeyLKGBBKMVDUZQQY-KSBCIKQNSA-N
MW312.41 g/mol
LogP1.97
Rot. Bonds1

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

(3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (PubChem CID 11066941) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name(3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
PubChem CID11066941
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2C(CCC3)[C@H](O)N1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H24N2O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20/h1,3,5,12,15-16,19,23H,2,4,6-11H2/t15?,16-,19+/m1/s1
InChIKeyLKGBBKMVDUZQQY-KSBCIKQNSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Palonosetron, (3aR)-
CID 148211
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988173
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264715
(3aR)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 45264970
N-(quinuclidin-3-yl)-1,8-naphthalimide
CID 10040803
(R,R)-Palonosetron Hydrochloride
CID 18651160
Palonosetron hydrochloride, (3R)-
CID 18651161
(R)-2-(1-Aza-bicyclo[2.2.2]oct-3-yl)-benzo[de]isoquinoline-1,3-dione
CID 10267152
(R,R)-Palonosetron
CID 9882672
(S)-2-(1-Aza-bicyclo[2.2.2]oct-3-yl)-2,3-dihydro-benzo[de]isoquinolin-1-one
CID 9994485

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (CID 11066941) is (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3c2C(CCC3)[C@H](O)N1[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The InChIKey is LKGBBKMVDUZQQY-KSBCIKQNSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20/h1,3,5,12,15-16,19,23H,2,4,6-11H2/t15?,16-,19+/m1/s1.
What are the key properties of (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
(3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one has a molecular weight of 312.41 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 11066941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).