(4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline

C24H26FN3O3S — CID 90233195

IUPAC(4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline
SMILESCOCC1c2cnn(-c3ccc(F)cc3)c2C[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]12
InChIInChI=1S/C24H26FN3O3S/c1-31-16-23-21-14-26-28(19-9-7-18(25)8-10-19)24(21)13-17-11-12-27(15-22(17)23)32(29,30)20-5-3-2-4-6-20/h2-10,14,17,22-23H,11-13,15-16H2,1H3/t17-,22-,23?/m0/s1
InChIKeyYBKKEZSMTXGWCU-QPTFRZOZSA-N
MW455.56 g/mol
LogP3.62
Rot. Bonds5

About (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline

(4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline (PubChem CID 90233195) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline
PubChem CID90233195
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name(4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline
SMILESCOCC1c2cnn(-c3ccc(F)cc3)c2C[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]12
InChIInChI=1S/C24H26FN3O3S/c1-31-16-23-21-14-26-28(19-9-7-18(25)8-10-19)24(21)13-17-11-12-27(15-22(17)23)32(29,30)20-5-3-2-4-6-20/h2-10,14,17,22-23H,11-13,15-16H2,1H3/t17-,22-,23?/m0/s1
InChIKeyYBKKEZSMTXGWCU-QPTFRZOZSA-N
XLogP3.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline (CID 90233195) is (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline is COCC1c2cnn(-c3ccc(F)cc3)c2C[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline?
The InChIKey is YBKKEZSMTXGWCU-QPTFRZOZSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-31-16-23-21-14-26-28(19-9-7-18(25)8-10-19)24(21)13-17-11-12-27(15-22(17)23)32(29,30)20-5-3-2-4-6-20/h2-10,14,17,22-23H,11-13,15-16H2,1H3/t17-,22-,23?/m0/s1.
What are the key properties of (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline?
(4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline has a molecular weight of 455.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4-(methoxymethyl)-4a,5,7,8,8a,9-hexahydro-4H-pyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 90233195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).