(5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid

C14H25N3O7S2 — CID 20513243

IUPAC(5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid
SMILESCCN1CC(COS(C)(=O)=O)CC2Cc3[nH]ncc3CC21.O=S(=O)(O)O
InChIInChI=1S/C14H23N3O3S.H2O4S/c1-3-17-8-10(9-20-21(2,18)19)4-11-5-13-12(6-14(11)17)7-15-16-13;1-5(2,3)4/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,15,16);(H2,1,2,3,4)
InChIKeyTYSKIZLGOHBMPM-UHFFFAOYSA-N
MW411.50 g/mol
LogP0.16
Rot. Bonds4

About (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid

(5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid (PubChem CID 20513243) has the molecular formula C14H25N3O7S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid.

Molecular Properties

Compound Name(5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid
PubChem CID20513243
Molecular FormulaC14H25N3O7S2
Molecular Weight411.50 g/mol
Exact Mass411.11
IUPAC Name(5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid
SMILESCCN1CC(COS(C)(=O)=O)CC2Cc3[nH]ncc3CC21.O=S(=O)(O)O
InChIInChI=1S/C14H23N3O3S.H2O4S/c1-3-17-8-10(9-20-21(2,18)19)4-11-5-13-12(6-14(11)17)7-15-16-13;1-5(2,3)4/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,15,16);(H2,1,2,3,4)
InChIKeyTYSKIZLGOHBMPM-UHFFFAOYSA-N
XLogP0.16
TPSA149.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid?
The IUPAC name of (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid (CID 20513243) is (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid.
What is the SMILES notation for (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid?
The canonical SMILES for (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid is CCN1CC(COS(C)(=O)=O)CC2Cc3[nH]ncc3CC21.O=S(=O)(O)O.
What is the InChIKey of (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid?
The InChIKey is TYSKIZLGOHBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S.H2O4S/c1-3-17-8-10(9-20-21(2,18)19)4-11-5-13-12(6-14(11)17)7-15-16-13;1-5(2,3)4/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,15,16);(H2,1,2,3,4).
What are the key properties of (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid?
(5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid has a molecular weight of 411.50 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinolin-7-yl)methyl methanesulfonate;sulfuric acid is sourced from PubChem (CID 20513243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).