2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline

C11H16N2 — CID 90724743

IUPAC2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline
SMILESC1=CCC2C(=NCC3CNCC32)C1
InChIInChI=1S/C11H16N2/c1-2-4-11-9(3-1)10-7-12-5-8(10)6-13-11/h1-2,8-10,12H,3-7H2
InChIKeyHJEMASMVEDNZCS-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.24
Rot. Bonds

About 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline

2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline (PubChem CID 90724743) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline.

Molecular Properties

Compound Name2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline
PubChem CID90724743
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline
SMILESC1=CCC2C(=NCC3CNCC32)C1
InChIInChI=1S/C11H16N2/c1-2-4-11-9(3-1)10-7-12-5-8(10)6-13-11/h1-2,8-10,12H,3-7H2
InChIKeyHJEMASMVEDNZCS-UHFFFAOYSA-N
XLogP1.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422278
(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
CID 56977788
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CID 57280024
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CID 68572676
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline?
The IUPAC name of 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline (CID 90724743) is 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline.
What is the SMILES notation for 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline?
The canonical SMILES for 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline is C1=CCC2C(=NCC3CNCC32)C1.
What is the InChIKey of 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline?
The InChIKey is HJEMASMVEDNZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-11-9(3-1)10-7-12-5-8(10)6-13-11/h1-2,8-10,12H,3-7H2.
What are the key properties of 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline?
2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline has a molecular weight of 176.26 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,9,9a,9b-octahydro-1H-pyrrolo[3,4-c]quinoline is sourced from PubChem (CID 90724743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).