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

C21H30N2O3S — CID 16752693

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H30N2O3S/c1-16-8-9-18(14-20(16)27(25,26)23-11-4-5-12-23)21(24)22-13-10-17-6-2-3-7-19(17)15-22/h8-9,14,17,19H,2-7,10-13,15H2,1H3
InChIKeyQLUZPMQUFTWCST-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.43
Rot. Bonds3

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

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 16752693) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID16752693
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H30N2O3S/c1-16-8-9-18(14-20(16)27(25,26)23-11-4-5-12-23)21(24)22-13-10-17-6-2-3-7-19(17)15-22/h8-9,14,17,19H,2-7,10-13,15H2,1H3
InChIKeyQLUZPMQUFTWCST-UHFFFAOYSA-N
XLogP3.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.43
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-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 16752693) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-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-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone is Cc1ccc(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-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is QLUZPMQUFTWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-16-8-9-18(14-20(16)27(25,26)23-11-4-5-12-23)21(24)22-13-10-17-6-2-3-7-19(17)15-22/h8-9,14,17,19H,2-7,10-13,15H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 390.55 g/mol, XLogP of 3.43, 3 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-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 16752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).