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

C30H35FN4O2S — CID 11577390

IUPAC(4aS)-4a-(azetidin-1-ylmethyl)-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(CN3CCC3)C2)cc1
InChIInChI=1S/C30H35FN4O2S/c1-29(2,3)23-5-11-27(12-6-23)38(36,37)34-16-13-24-17-28-22(18-30(24,21-34)20-33-14-4-15-33)19-32-35(28)26-9-7-25(31)8-10-26/h5-12,17,19H,4,13-16,18,20-21H2,1-3H3/t30-/m0/s1
InChIKeyXUHSVEXCUONJNQ-PMERELPUSA-N
MW534.70 g/mol
LogP5.04
Rot. Bonds5

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

(4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11577390) has the molecular formula C30H35FN4O2S and a molecular weight of 534.70 g/mol. Its IUPAC name is (4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11577390
Molecular FormulaC30H35FN4O2S
Molecular Weight534.70 g/mol
Exact Mass534.25
IUPAC Name(4aS)-4a-(azetidin-1-ylmethyl)-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(CN3CCC3)C2)cc1
InChIInChI=1S/C30H35FN4O2S/c1-29(2,3)23-5-11-27(12-6-23)38(36,37)34-16-13-24-17-28-22(18-30(24,21-34)20-33-14-4-15-33)19-32-35(28)26-9-7-25(31)8-10-26/h5-12,17,19H,4,13-16,18,20-21H2,1-3H3/t30-/m0/s1
InChIKeyXUHSVEXCUONJNQ-PMERELPUSA-N
XLogP5.04
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11577390) is (4aS)-4a-(azetidin-1-ylmethyl)-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-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-4a-(azetidin-1-ylmethyl)-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(CN3CCC3)C2)cc1.
What is the InChIKey of (4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is XUHSVEXCUONJNQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H35FN4O2S/c1-29(2,3)23-5-11-27(12-6-23)38(36,37)34-16-13-24-17-28-22(18-30(24,21-34)20-33-14-4-15-33)19-32-35(28)26-9-7-25(31)8-10-26/h5-12,17,19H,4,13-16,18,20-21H2,1-3H3/t30-/m0/s1.
What are the key properties of (4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 534.70 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11577390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).