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

C26H30N4O2S — CID 67096503

IUPAC6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC12Cc3cnn(-c4ccccn4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C26H30N4O2S/c1-25(2,3)20-8-10-22(11-9-20)33(31,32)29-14-12-21-15-23-19(16-26(21,4)18-29)17-28-30(23)24-7-5-6-13-27-24/h5-11,13,15,17H,12,14,16,18H2,1-4H3
InChIKeyLEFTVMVGPIAYCM-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.61
Rot. Bonds3

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

6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 67096503) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID67096503
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCC12Cc3cnn(-c4ccccn4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C26H30N4O2S/c1-25(2,3)20-8-10-22(11-9-20)33(31,32)29-14-12-21-15-23-19(16-26(21,4)18-29)17-28-30(23)24-7-5-6-13-27-24/h5-11,13,15,17H,12,14,16,18H2,1-4H3
InChIKeyLEFTVMVGPIAYCM-UHFFFAOYSA-N
XLogP4.61
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 67096503) is 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CC12Cc3cnn(-c4ccccn4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is LEFTVMVGPIAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-25(2,3)20-8-10-22(11-9-20)33(31,32)29-14-12-21-15-23-19(16-26(21,4)18-29)17-28-30(23)24-7-5-6-13-27-24/h5-11,13,15,17H,12,14,16,18H2,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
6-(4-tert-butylphenyl)sulfonyl-4a-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 462.62 g/mol, XLogP of 4.61, 3 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-methyl-1-pyridin-2-yl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 67096503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).