(8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride

C13H21Cl2N3 — CID 45262406

IUPAC(8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
SMILESC=CCN1CCC[C@@H]2Cc3[nH]ncc3CC21.Cl.Cl
InChIInChI=1S/C13H19N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h2,9-10,13H,1,3-8H2,(H,14,15);2*1H/t10-,13?;;/m1../s1
InChIKeyXMTMMJGGZFCYNC-MHLSARQLSA-N
MW290.24 g/mol
LogP2.62
Rot. Bonds2

About (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride

(8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride (PubChem CID 45262406) has the molecular formula C13H21Cl2N3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride.

Molecular Properties

Compound Name(8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
PubChem CID45262406
Molecular FormulaC13H21Cl2N3
Molecular Weight290.24 g/mol
Exact Mass289.11
IUPAC Name(8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
SMILESC=CCN1CCC[C@@H]2Cc3[nH]ncc3CC21.Cl.Cl
InChIInChI=1S/C13H19N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h2,9-10,13H,1,3-8H2,(H,14,15);2*1H/t10-,13?;;/m1../s1
InChIKeyXMTMMJGGZFCYNC-MHLSARQLSA-N
XLogP2.62
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.62
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 (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The IUPAC name of (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride (CID 45262406) is (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride.
What is the SMILES notation for (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The canonical SMILES for (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride is C=CCN1CCC[C@@H]2Cc3[nH]ncc3CC21.Cl.Cl.
What is the InChIKey of (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The InChIKey is XMTMMJGGZFCYNC-MHLSARQLSA-N. The full InChI is InChI=1S/C13H19N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h2,9-10,13H,1,3-8H2,(H,14,15);2*1H/t10-,13?;;/m1../s1.
What are the key properties of (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
(8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride has a molecular weight of 290.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-prop-2-enyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride is sourced from PubChem (CID 45262406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).