(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline

C14H20N2 — CID 70454609

IUPAC(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
SMILESC=CCC1C2CC=CN=C2C[C@@H]2CNC[C@@H]12
InChIInChI=1S/C14H20N2/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11/h2-3,6,10-13,15H,1,4-5,7-9H2/t10-,11?,12?,13-/m1/s1
InChIKeyLVTHUISNNWHMTR-IKWCTNDRSA-N
MW216.33 g/mol
LogP2.39
Rot. Bonds2

About (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline

(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline (PubChem CID 70454609) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
PubChem CID70454609
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
SMILESC=CCC1C2CC=CN=C2C[C@@H]2CNC[C@@H]12
InChIInChI=1S/C14H20N2/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11/h2-3,6,10-13,15H,1,4-5,7-9H2/t10-,11?,12?,13-/m1/s1
InChIKeyLVTHUISNNWHMTR-IKWCTNDRSA-N
XLogP2.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The IUPAC name of (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline (CID 70454609) is (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline.
What is the SMILES notation for (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The canonical SMILES for (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline is C=CCC1C2CC=CN=C2C[C@@H]2CNC[C@@H]12.
What is the InChIKey of (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The InChIKey is LVTHUISNNWHMTR-IKWCTNDRSA-N. The full InChI is InChI=1S/C14H20N2/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11/h2-3,6,10-13,15H,1,4-5,7-9H2/t10-,11?,12?,13-/m1/s1.
What are the key properties of (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline has a molecular weight of 216.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 70454609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).