(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C23H31N3O3S — CID 58333306

IUPAC(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCn1ncc2c1C=C1CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(COC)C2
InChIInChI=1S/C23H31N3O3S/c1-4-5-11-26-22-13-20-10-12-25(30(27,28)21-8-6-18(2)7-9-21)16-23(20,17-29-3)14-19(22)15-24-26/h6-9,13,15H,4-5,10-12,14,16-17H2,1-3H3/t23-/m1/s1
InChIKeyYEOJUWSAJSQVJF-HSZRJFAPSA-N
MW429.59 g/mol
LogP3.66
Rot. Bonds7

About (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 58333306) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID58333306
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCn1ncc2c1C=C1CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(COC)C2
InChIInChI=1S/C23H31N3O3S/c1-4-5-11-26-22-13-20-10-12-25(30(27,28)21-8-6-18(2)7-9-21)16-23(20,17-29-3)14-19(22)15-24-26/h6-9,13,15H,4-5,10-12,14,16-17H2,1-3H3/t23-/m1/s1
InChIKeyYEOJUWSAJSQVJF-HSZRJFAPSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-tert-butylphenyl)sulfonyl-4a-(methoxymethyl)-1-propan-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096774
(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
1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096809
6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 123571413
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11519645
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
methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 86710001
[1-butyl-2-ethyl-5a-(methoxymethyl)-5,6,8,9-tetrahydro-2H-pyrido[3,4-g]quinolin-7-yl]-dihydroxy-(4-methylphenyl)-λ4-sulfane
CID 143108619
(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 86669985
1-(4-fluorophenyl)-6-[[5-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 66780225

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 58333306) is (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCCCn1ncc2c1C=C1CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(COC)C2.
What is the InChIKey of (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is YEOJUWSAJSQVJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-5-11-26-22-13-20-10-12-25(30(27,28)21-8-6-18(2)7-9-21)16-23(20,17-29-3)14-19(22)15-24-26/h6-9,13,15H,4-5,10-12,14,16-17H2,1-3H3/t23-/m1/s1.
What are the key properties of (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 429.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-butyl-4a-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 58333306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).