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

C11H19Cl2N3 — CID 45265228

IUPAC(8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
SMILESCN1CCC[C@@H]2Cc3[nH]ncc3CC21.Cl.Cl
InChIInChI=1S/C11H17N3.2ClH/c1-14-4-2-3-8-5-10-9(6-11(8)14)7-12-13-10;;/h7-8,11H,2-6H2,1H3,(H,12,13);2*1H/t8-,11?;;/m1../s1
InChIKeySMEKUTRLTQJKIP-IYBLIJRKSA-N
MW264.20 g/mol
LogP2.06
Rot. Bonds

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

(8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride (PubChem CID 45265228) has the molecular formula C11H19Cl2N3 and a molecular weight of 264.20 g/mol. Its IUPAC name is (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride.

Molecular Properties

Compound Name(8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
PubChem CID45265228
Molecular FormulaC11H19Cl2N3
Molecular Weight264.20 g/mol
Exact Mass263.10
IUPAC Name(8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride
SMILESCN1CCC[C@@H]2Cc3[nH]ncc3CC21.Cl.Cl
InChIInChI=1S/C11H17N3.2ClH/c1-14-4-2-3-8-5-10-9(6-11(8)14)7-12-13-10;;/h7-8,11H,2-6H2,1H3,(H,12,13);2*1H/t8-,11?;;/m1../s1
InChIKeySMEKUTRLTQJKIP-IYBLIJRKSA-N
XLogP2.06
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The IUPAC name of (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride (CID 45265228) is (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride.
What is the SMILES notation for (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The canonical SMILES for (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride is CN1CCC[C@@H]2Cc3[nH]ncc3CC21.Cl.Cl.
What is the InChIKey of (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
The InChIKey is SMEKUTRLTQJKIP-IYBLIJRKSA-N. The full InChI is InChI=1S/C11H17N3.2ClH/c1-14-4-2-3-8-5-10-9(6-11(8)14)7-12-13-10;;/h7-8,11H,2-6H2,1H3,(H,12,13);2*1H/t8-,11?;;/m1../s1.
What are the key properties of (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride?
(8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride has a molecular weight of 264.20 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-methyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline;dihydrochloride is sourced from PubChem (CID 45265228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).