7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one

C26H37N3O2S — CID 167208314

IUPAC7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCc1cccc(C2CCC(OCC3C(NSN(C)C)CCc4ccc(C)c(=O)n43)CC2)c1
InChIInChI=1S/C26H37N3O2S/c1-18-6-5-7-21(16-18)20-9-13-23(14-10-20)31-17-25-24(27-32-28(3)4)15-12-22-11-8-19(2)26(30)29(22)25/h5-8,11,16,20,23-25,27H,9-10,12-15,17H2,1-4H3
InChIKeyYQOBQMAAZQXUPI-UHFFFAOYSA-N
MW455.67 g/mol
LogP4.78
Rot. Bonds7

About 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one

7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one (PubChem CID 167208314) has the molecular formula C26H37N3O2S and a molecular weight of 455.67 g/mol. Its IUPAC name is 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
PubChem CID167208314
Molecular FormulaC26H37N3O2S
Molecular Weight455.67 g/mol
Exact Mass455.26
IUPAC Name7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCc1cccc(C2CCC(OCC3C(NSN(C)C)CCc4ccc(C)c(=O)n43)CC2)c1
InChIInChI=1S/C26H37N3O2S/c1-18-6-5-7-21(16-18)20-9-13-23(14-10-20)31-17-25-24(27-32-28(3)4)15-12-22-11-8-19(2)26(30)29(22)25/h5-8,11,16,20,23-25,27H,9-10,12-15,17H2,1-4H3
InChIKeyYQOBQMAAZQXUPI-UHFFFAOYSA-N
XLogP4.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one with MolForge

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Related Compounds

7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one
CID 167208228
N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387781
3-(dimethylsulfamoylamino)-7-methyl-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizine
CID 167208657
N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387787
N-[7-methyl-6-oxo-4-[(4-propoxycyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208341
N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 175858786
7-hydroxy-3-methyl-6-[(4-methylcyclohexyl)oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 175817683
N-[7-methyl-4-[[4-(2-methylcyclopropyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]cyclopropanesulfonamide
CID 167208546
N-[6-oxo-4-[(4-phenylcyclohexyl)oxymethyl]-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 167344799
ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
CID 165387789
4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-2,4-dihydro-1H-quinolizine-3,6-dione
CID 156745773
N-[7-cyclopropyl-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208393

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one?
The IUPAC name of 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one (CID 167208314) is 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one.
What is the SMILES notation for 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one?
The canonical SMILES for 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one is Cc1cccc(C2CCC(OCC3C(NSN(C)C)CCc4ccc(C)c(=O)n43)CC2)c1.
What is the InChIKey of 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one?
The InChIKey is YQOBQMAAZQXUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2S/c1-18-6-5-7-21(16-18)20-9-13-23(14-10-20)31-17-25-24(27-32-28(3)4)15-12-22-11-8-19(2)26(30)29(22)25/h5-8,11,16,20,23-25,27H,9-10,12-15,17H2,1-4H3.
What are the key properties of 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one?
7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one has a molecular weight of 455.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one is sourced from PubChem (CID 167208314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).