(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C22H27FN4O2S — CID 11561027

IUPAC(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)N1CCCCC1)C2
InChIInChI=1S/C22H27FN4O2S/c1-22-14-17-15-24-27(20-7-5-19(23)6-8-20)21(17)13-18(22)9-12-26(16-22)30(28,29)25-10-3-2-4-11-25/h5-8,13,15H,2-4,9-12,14,16H2,1H3/t22-/m1/s1
InChIKeyBCPSNDWAQVACGR-JOCHJYFZSA-N
MW430.55 g/mol
LogP3.39
Rot. Bonds3

About (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11561027) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11561027
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)N1CCCCC1)C2
InChIInChI=1S/C22H27FN4O2S/c1-22-14-17-15-24-27(20-7-5-19(23)6-8-20)21(17)13-18(22)9-12-26(16-22)30(28,29)25-10-3-2-4-11-25/h5-8,13,15H,2-4,9-12,14,16H2,1H3/t22-/m1/s1
InChIKeyBCPSNDWAQVACGR-JOCHJYFZSA-N
XLogP3.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11561027) is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)N1CCCCC1)C2.
What is the InChIKey of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is BCPSNDWAQVACGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-22-14-17-15-24-27(20-7-5-19(23)6-8-20)21(17)13-18(22)9-12-26(16-22)30(28,29)25-10-3-2-4-11-25/h5-8,13,15H,2-4,9-12,14,16H2,1H3/t22-/m1/s1.
What are the key properties of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 430.55 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11561027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).