[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

C22H32N2O3S — CID 8803155

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H32N2O3S/c1-17-9-10-19(15-21(17)28(26,27)24-12-5-2-6-13-24)22(25)23-14-11-18-7-3-4-8-20(18)16-23/h9-10,15,18,20H,2-8,11-14,16H2,1H3/t18-,20-/m0/s1
InChIKeyNVVMJDVPXDWPFF-ICSRJNTNSA-N
MW404.58 g/mol
LogP3.82
Rot. Bonds3

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 8803155) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID8803155
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H32N2O3S/c1-17-9-10-19(15-21(17)28(26,27)24-12-5-2-6-13-24)22(25)23-14-11-18-7-3-4-8-20(18)16-23/h9-10,15,18,20H,2-8,11-14,16H2,1H3/t18-,20-/m0/s1
InChIKeyNVVMJDVPXDWPFF-ICSRJNTNSA-N
XLogP3.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (CID 8803155) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is NVVMJDVPXDWPFF-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-17-9-10-19(15-21(17)28(26,27)24-12-5-2-6-13-24)22(25)23-14-11-18-7-3-4-8-20(18)16-23/h9-10,15,18,20H,2-8,11-14,16H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 404.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 8803155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).