N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

C26H36N2O4S — CID 165387826

IUPACN-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(c2ccccc2C)CC1
InChIInChI=1S/C26H36N2O4S/c1-4-33(30,31)27-24-16-13-21-12-9-19(3)26(29)28(21)25(24)17-32-22-14-10-20(11-15-22)23-8-6-5-7-18(23)2/h5-9,12,20,22,24-25,27H,4,10-11,13-17H2,1-3H3
InChIKeyQYSQGMKBDTXRPW-UHFFFAOYSA-N
MW472.65 g/mol
LogP4.00
Rot. Bonds7

About N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (PubChem CID 165387826) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
PubChem CID165387826
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC NameN-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(c2ccccc2C)CC1
InChIInChI=1S/C26H36N2O4S/c1-4-33(30,31)27-24-16-13-21-12-9-19(3)26(29)28(21)25(24)17-32-22-14-10-20(11-15-22)23-8-6-5-7-18(23)2/h5-9,12,20,22,24-25,27H,4,10-11,13-17H2,1-3H3
InChIKeyQYSQGMKBDTXRPW-UHFFFAOYSA-N
XLogP4.00
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387781
N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 167208245
N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387787
7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one
CID 167208228
N-[6-oxo-4-[(4-phenylcyclohexyl)oxymethyl]-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 167344799
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
3-(dimethylsulfamoylamino)-7-methyl-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizine
CID 167208657
N-[7-methyl-4-[[4-(2-methylcyclopropyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]cyclopropanesulfonamide
CID 167208546
N-[7-cyclopropyl-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208393
ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
CID 165387789
7-(dimethylaminosulfanylamino)-3-methyl-6-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 167208314

Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The IUPAC name of N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (CID 165387826) is N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(c2ccccc2C)CC1.
What is the InChIKey of N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The InChIKey is QYSQGMKBDTXRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-4-33(30,31)27-24-16-13-21-12-9-19(3)26(29)28(21)25(24)17-32-22-14-10-20(11-15-22)23-8-6-5-7-18(23)2/h5-9,12,20,22,24-25,27H,4,10-11,13-17H2,1-3H3.
What are the key properties of N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide has a molecular weight of 472.65 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is sourced from PubChem (CID 165387826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).