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

C13H23Cl2N3 — CID 3057788

IUPAC(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
SMILESCCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21.Cl.Cl
InChIInChI=1S/C13H21N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h9-10,13H,2-8H2,1H3,(H,14,15);2*1H/t10-,13-;;/m1../s1
InChIKeyGJIGRGIGKHPYTK-OWVUFADGSA-N
MW292.25 g/mol
LogP2.84
Rot. Bonds2

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

(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride (PubChem CID 3057788) has the molecular formula C13H23Cl2N3 and a molecular weight of 292.25 g/mol. Its IUPAC name is (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride.

Molecular Properties

Compound Name(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
PubChem CID3057788
Molecular FormulaC13H23Cl2N3
Molecular Weight292.25 g/mol
Exact Mass291.13
IUPAC Name(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
SMILESCCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21.Cl.Cl
InChIInChI=1S/C13H21N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h9-10,13H,2-8H2,1H3,(H,14,15);2*1H/t10-,13-;;/m1../s1
InChIKeyGJIGRGIGKHPYTK-OWVUFADGSA-N
XLogP2.84
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The IUPAC name of (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride (CID 3057788) is (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride.
What is the SMILES notation for (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The canonical SMILES for (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride is CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21.Cl.Cl.
What is the InChIKey of (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The InChIKey is GJIGRGIGKHPYTK-OWVUFADGSA-N. The full InChI is InChI=1S/C13H21N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h9-10,13H,2-8H2,1H3,(H,14,15);2*1H/t10-,13-;;/m1../s1.
What are the key properties of (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride has a molecular weight of 292.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride is sourced from PubChem (CID 3057788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).