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

C19H25N3O4 — CID 71511254

IUPAC(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric acid
SMILESO=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2.O=[N+]([O-])O
InChIInChI=1S/C19H24N2O.HNO3/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;2-1(3)4/h2,4,6,13,15,17H,1,3,5,7-12H2;(H,2,3,4)/t15-,17-;/m1./s1
InChIKeyFFESSRYMRFVOMG-SSPJITILSA-N
MW359.43 g/mol
LogP2.31
Rot. Bonds1

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

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric acid (PubChem CID 71511254) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 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;nitric 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;nitric acid
PubChem CID71511254
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric acid
SMILESO=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2.O=[N+]([O-])O
InChIInChI=1S/C19H24N2O.HNO3/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;2-1(3)4/h2,4,6,13,15,17H,1,3,5,7-12H2;(H,2,3,4)/t15-,17-;/m1./s1
InChIKeyFFESSRYMRFVOMG-SSPJITILSA-N
XLogP2.31
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 6337614
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 91903011
(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
(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
(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
CID 143746267
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(3aR)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(3aS)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;trihydrochloride
CID 160599898
(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 46782679
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 90333160
(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 70188460
(3aS,5R,6S)-2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 52939787
(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
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684

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;nitric 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;nitric acid (CID 71511254) is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric 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;nitric 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;nitric acid is O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2.O=[N+]([O-])O.
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;nitric acid?
The InChIKey is FFESSRYMRFVOMG-SSPJITILSA-N. The full InChI is InChI=1S/C19H24N2O.HNO3/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;2-1(3)4/h2,4,6,13,15,17H,1,3,5,7-12H2;(H,2,3,4)/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;nitric acid?
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric acid has a molecular weight of 359.43 g/mol, XLogP of 2.31, 1 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;nitric acid is sourced from PubChem (CID 71511254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).