1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H37N5OS — CID 17431744

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC(c1nnc(SCC(=O)N2CCC3CCCCC3C2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H37N5OS/c1-4-22(28(2)3)24-26-27-25(30(24)16-19-10-6-5-7-11-19)32-18-23(31)29-15-14-20-12-8-9-13-21(20)17-29/h5-7,10-11,20-22H,4,8-9,12-18H2,1-3H3
InChIKeyQBHDIZKZJZNFKN-UHFFFAOYSA-N
MW455.67 g/mol
LogP4.47
Rot. Bonds8

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17431744) has the molecular formula C25H37N5OS and a molecular weight of 455.67 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17431744
Molecular FormulaC25H37N5OS
Molecular Weight455.67 g/mol
Exact Mass455.27
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC(c1nnc(SCC(=O)N2CCC3CCCCC3C2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H37N5OS/c1-4-22(28(2)3)24-26-27-25(30(24)16-19-10-6-5-7-11-19)32-18-23(31)29-15-14-20-12-8-9-13-21(20)17-29/h5-7,10-11,20-22H,4,8-9,12-18H2,1-3H3
InChIKeyQBHDIZKZJZNFKN-UHFFFAOYSA-N
XLogP4.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41291137
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 25388129
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7252586
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40810364
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16512153
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2670368
N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894444

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17431744) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCC(c1nnc(SCC(=O)N2CCC3CCCCC3C2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QBHDIZKZJZNFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5OS/c1-4-22(28(2)3)24-26-27-25(30(24)16-19-10-6-5-7-11-19)32-18-23(31)29-15-14-20-12-8-9-13-21(20)17-29/h5-7,10-11,20-22H,4,8-9,12-18H2,1-3H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 455.67 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).