1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone

C20H27N5O2S — CID 8682845

IUPAC1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H27N5O2S/c1-14-9-10-18(27-2)17(12-14)25-20(21-22-23-25)28-13-19(26)24-11-5-7-15-6-3-4-8-16(15)24/h9-10,12,15-16H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyQMUHJRCDUFAMQK-CVEARBPZSA-N
MW401.54 g/mol
LogP3.25
Rot. Bonds5

About 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 8682845) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID8682845
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H27N5O2S/c1-14-9-10-18(27-2)17(12-14)25-20(21-22-23-25)28-13-19(26)24-11-5-7-15-6-3-4-8-16(15)24/h9-10,12,15-16H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyQMUHJRCDUFAMQK-CVEARBPZSA-N
XLogP3.25
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 78754864
ethyl 1-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 16534943
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2595169
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3988913
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 8860837
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8627914
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
1-(2-methoxy-5-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)tetrazole
CID 2997968
N-(1-ethylpiperidin-1-ium-4-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8682885
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 8682845) is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is QMUHJRCDUFAMQK-CVEARBPZSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-9-10-18(27-2)17(12-14)25-20(21-22-23-25)28-13-19(26)24-11-5-7-15-6-3-4-8-16(15)24/h9-10,12,15-16H,3-8,11,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 401.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 8682845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).