(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H25N3O3S — CID 75389859

IUPAC(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOCCn1cc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)cn1
InChIInChI=1S/C15H25N3O3S/c1-21-10-9-17-12-14(11-16-17)22(19,20)18-8-4-6-13-5-2-3-7-15(13)18/h11-13,15H,2-10H2,1H3/t13-,15-/m1/s1
InChIKeyLKSCAOYUGUSORU-UKRRQHHQSA-N
MW327.45 g/mol
LogP1.87
Rot. Bonds5

About (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 75389859) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID75389859
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOCCn1cc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)cn1
InChIInChI=1S/C15H25N3O3S/c1-21-10-9-17-12-14(11-16-17)22(19,20)18-8-4-6-13-5-2-3-7-15(13)18/h11-13,15H,2-10H2,1H3/t13-,15-/m1/s1
InChIKeyLKSCAOYUGUSORU-UKRRQHHQSA-N
XLogP1.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 75389859) is (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is COCCn1cc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)cn1.
What is the InChIKey of (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is LKSCAOYUGUSORU-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-21-10-9-17-12-14(11-16-17)22(19,20)18-8-4-6-13-5-2-3-7-15(13)18/h11-13,15H,2-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 327.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 75389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).