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

C19H24N2O3 — CID 70808330

IUPAC(3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2[C@H](C[C@@H](O)[C@H]3O)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H24N2O3/c22-16-8-12-9-21(15-10-20-6-4-11(15)5-7-20)19(24)14-3-1-2-13(17(12)14)18(16)23/h1-3,11-12,15-16,18,22-23H,4-10H2/t12-,15-,16-,18+/m1/s1
InChIKeyIYCGTSMCSZBYDG-YMCQQKJTSA-N
MW328.41 g/mol
LogP1.12
Rot. Bonds1

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

(3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (PubChem CID 70808330) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name(3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
PubChem CID70808330
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2[C@H](C[C@@H](O)[C@H]3O)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H24N2O3/c22-16-8-12-9-21(15-10-20-6-4-11(15)5-7-20)19(24)14-3-1-2-13(17(12)14)18(16)23/h1-3,11-12,15-16,18,22-23H,4-10H2/t12-,15-,16-,18+/m1/s1
InChIKeyIYCGTSMCSZBYDG-YMCQQKJTSA-N
XLogP1.12
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S)-Hydroxy (S,S)-Palonosetron
CID 22858927
(6R)-Hydroxy (S,S)-Palonosetron
CID 9904881
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 11012417
(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
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 18987128
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
CID 18987130
3-hydroxy-2-[2-[4-(3-methylphenyl)piperidin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one
CID 20364463
3-hydroxy-2-[2-(3-phenylpiperidin-1-yl)ethyl]-3H-benzo[de]isoquinolin-1-one
CID 20364470
2-[2-(4-benzylpiperidin-1-yl)ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 20364476
3-hydroxy-2-[2-(2-phenylpiperidin-1-yl)ethyl]-3H-benzo[de]isoquinolin-1-one
CID 20364486
2-[2-(4-Hydroxy-4-phenyl-1-piperidinyl)ethyl]-2,3-dihydro-3-hydroxy-1H-benz[de]isoquinolin-1-one
CID 20364490
3-hydroxy-2-[2-[2-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one
CID 20364491

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (CID 70808330) is (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3c2[C@H](C[C@@H](O)[C@H]3O)CN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The InChIKey is IYCGTSMCSZBYDG-YMCQQKJTSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-16-8-12-9-21(15-10-20-6-4-11(15)5-7-20)19(24)14-3-1-2-13(17(12)14)18(16)23/h1-3,11-12,15-16,18,22-23H,4-10H2/t12-,15-,16-,18+/m1/s1.
What are the key properties of (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
(3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one has a molecular weight of 328.41 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 70808330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).