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

C34H37N3O2S — CID 11519645

IUPAC(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCc1ccc(-n2ncc3c2C=C2CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C[C@@]2(Cc2ccccc2)C3)cc1
InChIInChI=1S/C34H37N3O2S/c1-25-10-14-30(15-11-25)37-32-20-29-18-19-36(40(38,39)31-16-12-28(13-17-31)33(2,3)4)24-34(29,22-27(32)23-35-37)21-26-8-6-5-7-9-26/h5-17,20,23H,18-19,21-22,24H2,1-4H3/t34-/m1/s1
InChIKeyMLPCSSUIFPIENA-UUWRZZSWSA-N
MW551.76 g/mol
LogP6.74
Rot. Bonds5

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

(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11519645) has the molecular formula C34H37N3O2S and a molecular weight of 551.76 g/mol. Its IUPAC name is (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11519645
Molecular FormulaC34H37N3O2S
Molecular Weight551.76 g/mol
Exact Mass551.26
IUPAC Name(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCc1ccc(-n2ncc3c2C=C2CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C[C@@]2(Cc2ccccc2)C3)cc1
InChIInChI=1S/C34H37N3O2S/c1-25-10-14-30(15-11-25)37-32-20-29-18-19-36(40(38,39)31-16-12-28(13-17-31)33(2,3)4)24-34(29,22-27(32)23-35-37)21-26-8-6-5-7-9-26/h5-17,20,23H,18-19,21-22,24H2,1-4H3/t34-/m1/s1
InChIKeyMLPCSSUIFPIENA-UUWRZZSWSA-N
XLogP6.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 56.74
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-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11519645) is (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-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-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Cc1ccc(-n2ncc3c2C=C2CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C[C@@]2(Cc2ccccc2)C3)cc1.
What is the InChIKey of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is MLPCSSUIFPIENA-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H37N3O2S/c1-25-10-14-30(15-11-25)37-32-20-29-18-19-36(40(38,39)31-16-12-28(13-17-31)33(2,3)4)24-34(29,22-27(32)23-35-37)21-26-8-6-5-7-9-26/h5-17,20,23H,18-19,21-22,24H2,1-4H3/t34-/m1/s1.
What are the key properties of (4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-4a-benzyl-6-(4-tert-butylphenyl)sulfonyl-1-(4-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 551.76 g/mol, XLogP of 6.74, 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-methylphenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11519645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).