3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone

C23H34N2O3S — CID 25004981

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H34N2O3S/c1-17(2)21-10-9-19(15-22(21)29(27,28)25-12-5-6-13-25)23(26)24-14-11-18-7-3-4-8-20(18)16-24/h9-10,15,17-18,20H,3-8,11-14,16H2,1-2H3
InChIKeyIXSAAPAZRZURIH-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.25
Rot. Bonds4

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 25004981) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID25004981
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H34N2O3S/c1-17(2)21-10-9-19(15-22(21)29(27,28)25-12-5-6-13-25)23(26)24-14-11-18-7-3-4-8-20(18)16-24/h9-10,15,17-18,20H,3-8,11-14,16H2,1-2H3
InChIKeyIXSAAPAZRZURIH-UHFFFAOYSA-N
XLogP4.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 25004981) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is IXSAAPAZRZURIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-17(2)21-10-9-19(15-22(21)29(27,28)25-12-5-6-13-25)23(26)24-14-11-18-7-3-4-8-20(18)16-24/h9-10,15,17-18,20H,3-8,11-14,16H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 418.60 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-propan-2-yl-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 25004981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).