4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium

C12H14N+ — CID 91394282

IUPAC4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
SMILESC1=CCC2C[N+]3=C(C=CCC3)C2=C1
InChIInChI=1S/C12H14N/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13/h1-3,6-7,10H,4-5,8-9H2/q+1
InChIKeyBIQNCFGSBMJZQH-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.92
Rot. Bonds

About 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium

4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 91394282) has the molecular formula C12H14N+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
PubChem CID91394282
Molecular FormulaC12H14N+
Molecular Weight172.25 g/mol
Exact Mass172.11
IUPAC Name4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
SMILESC1=CCC2C[N+]3=C(C=CCC3)C2=C1
InChIInChI=1S/C12H14N/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13/h1-3,6-7,10H,4-5,8-9H2/q+1
InChIKeyBIQNCFGSBMJZQH-UHFFFAOYSA-N
XLogP1.92
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluorotetrahydrocyclopenta[c]quinoline
CID 129814042
Tetrahydro 3h cyclopenta[c]quinoline
CID 66841971
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
2,3,4,4a-Tetrahydroquinoline
CID 20394214
3,3a,4,5-tetrahydro-2H-indole
CID 53636670
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
2-(1-ethylpiperidin-4-yl)-2H-indole
CID 57002424
2,2a,8,9-Tetrahydrobenzo[cd]indole
CID 57214759
2-methyl-3,3a-dihydro-2H-indole
CID 57683757
6-methyl-3,3a-dihydro-2H-indole
CID 59447031
6-[(4-butylpiperidin-1-yl)methyl]-2H-indole
CID 60064673
8,10-dimethyl-9,10,11,12a-tetrahydro-4aH-isoindolo[2,1-a]quinolin-12-ium
CID 91176442

Frequently Asked Questions

What is the IUPAC name of 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium (CID 91394282) is 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium is C1=CCC2C[N+]3=C(C=CCC3)C2=C1.
What is the InChIKey of 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is BIQNCFGSBMJZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13/h1-3,6-7,10H,4-5,8-9H2/q+1.
What are the key properties of 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium?
4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 172.25 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 91394282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).