(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C33H34FN3O2S — CID 11541310

IUPAC(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccccc3)C2)cc1
InChIInChI=1S/C33H34FN3O2S/c1-32(2,3)26-9-15-30(16-10-26)40(38,39)36-18-17-27-19-31-25(22-35-37(31)29-13-11-28(34)12-14-29)21-33(27,23-36)20-24-7-5-4-6-8-24/h4-16,19,22H,17-18,20-21,23H2,1-3H3/t33-/m1/s1
InChIKeyXHWYNIILYAUVII-MGBGTMOVSA-N
MW555.72 g/mol
LogP6.57
Rot. Bonds5

About (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11541310) has the molecular formula C33H34FN3O2S and a molecular weight of 555.72 g/mol. Its IUPAC name is (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11541310
Molecular FormulaC33H34FN3O2S
Molecular Weight555.72 g/mol
Exact Mass555.24
IUPAC Name(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccccc3)C2)cc1
InChIInChI=1S/C33H34FN3O2S/c1-32(2,3)26-9-15-30(16-10-26)40(38,39)36-18-17-27-19-31-25(22-35-37(31)29-13-11-28(34)12-14-29)21-33(27,23-36)20-24-7-5-4-6-8-24/h4-16,19,22H,17-18,20-21,23H2,1-3H3/t33-/m1/s1
InChIKeyXHWYNIILYAUVII-MGBGTMOVSA-N
XLogP6.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11541310) is (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccccc3)C2)cc1.
What is the InChIKey of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is XHWYNIILYAUVII-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H34FN3O2S/c1-32(2,3)26-9-15-30(16-10-26)40(38,39)36-18-17-27-19-31-25(22-35-37(31)29-13-11-28(34)12-14-29)21-33(27,23-36)20-24-7-5-4-6-8-24/h4-16,19,22H,17-18,20-21,23H2,1-3H3/t33-/m1/s1.
What are the key properties of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 555.72 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11541310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).