6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C25H35N3O3S — CID 67096774

IUPAC6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCOCC12Cc3cnn(C(C)C)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C25H35N3O3S/c1-18(2)28-23-13-21-11-12-27(16-25(21,17-31-6)14-19(23)15-26-28)32(29,30)22-9-7-20(8-10-22)24(3,4)5/h7-10,13,15,18H,11-12,14,16-17H2,1-6H3
InChIKeyQSVALFXRVTTXMU-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.43
Rot. Bonds5

About 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 67096774) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID67096774
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCOCC12Cc3cnn(C(C)C)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C25H35N3O3S/c1-18(2)28-23-13-21-11-12-27(16-25(21,17-31-6)14-19(23)15-26-28)32(29,30)22-9-7-20(8-10-22)24(3,4)5/h7-10,13,15,18H,11-12,14,16-17H2,1-6H3
InChIKeyQSVALFXRVTTXMU-UHFFFAOYSA-N
XLogP4.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 58333306
3-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]propanenitrile
CID 67096861
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11519645
2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol
CID 71063596
(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 71715251
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[(6-piperazin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779864
N'-[[6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 67096848
1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66779911
1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 78156662
6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 123571413
6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096503
5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline
CID 11591227

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 67096774) is 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COCC12Cc3cnn(C(C)C)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is QSVALFXRVTTXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-18(2)28-23-13-21-11-12-27(16-25(21,17-31-6)14-19(23)15-26-28)32(29,30)22-9-7-20(8-10-22)24(3,4)5/h7-10,13,15,18H,11-12,14,16-17H2,1-6H3.
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 457.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 67096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).