(5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride

C14H24Cl2N2 — CID 70550081

IUPAC(5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride
SMILESCCCC1C2CC=CN=C2C[C@@H]2CNC[C@@H]12.Cl.Cl
InChIInChI=1S/C14H22N2.2ClH/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11;;/h3,6,10-13,15H,2,4-5,7-9H2,1H3;2*1H/t10-,11?,12?,13-;;/m1../s1
InChIKeyPJQDFSITGPPRIH-WHHXBGRUSA-N
MW291.27 g/mol
LogP3.46
Rot. Bonds2

About (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride

(5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride (PubChem CID 70550081) has the molecular formula C14H24Cl2N2 and a molecular weight of 291.27 g/mol. Its IUPAC name is (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride.

Molecular Properties

Compound Name(5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride
PubChem CID70550081
Molecular FormulaC14H24Cl2N2
Molecular Weight291.27 g/mol
Exact Mass290.13
IUPAC Name(5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride
SMILESCCCC1C2CC=CN=C2C[C@@H]2CNC[C@@H]12.Cl.Cl
InChIInChI=1S/C14H22N2.2ClH/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11;;/h3,6,10-13,15H,2,4-5,7-9H2,1H3;2*1H/t10-,11?,12?,13-;;/m1../s1
InChIKeyPJQDFSITGPPRIH-WHHXBGRUSA-N
XLogP3.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride?
The IUPAC name of (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride (CID 70550081) is (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride.
What is the SMILES notation for (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride?
The canonical SMILES for (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride is CCCC1C2CC=CN=C2C[C@@H]2CNC[C@@H]12.Cl.Cl.
What is the InChIKey of (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride?
The InChIKey is PJQDFSITGPPRIH-WHHXBGRUSA-N. The full InChI is InChI=1S/C14H22N2.2ClH/c1-2-4-11-12-5-3-6-16-14(12)7-10-8-15-9-13(10)11;;/h3,6,10-13,15H,2,4-5,7-9H2,1H3;2*1H/t10-,11?,12?,13-;;/m1../s1.
What are the key properties of (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride?
(5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride has a molecular weight of 291.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-propyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;dihydrochloride is sourced from PubChem (CID 70550081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).