ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate

C22H34N2O6S — CID 165387789

IUPACethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C22H34N2O6S/c1-4-29-21(25)13-16-6-10-18(11-7-16)30-14-20-19(23-31(3,27)28)12-9-17-8-5-15(2)22(26)24(17)20/h5,8,16,18-20,23H,4,6-7,9-14H2,1-3H3/t16?,18?,19-,20-/m0/s1
InChIKeyAIAQZRRHJMZEIQ-QUDVFMAMSA-N
MW454.59 g/mol
LogP2.09
Rot. Bonds8

About ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate

ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate (PubChem CID 165387789) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
PubChem CID165387789
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Nameethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C22H34N2O6S/c1-4-29-21(25)13-16-6-10-18(11-7-16)30-14-20-19(23-31(3,27)28)12-9-17-8-5-15(2)22(26)24(17)20/h5,8,16,18-20,23H,4,6-7,9-14H2,1-3H3/t16?,18?,19-,20-/m0/s1
InChIKeyAIAQZRRHJMZEIQ-QUDVFMAMSA-N
XLogP2.09
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[7-methyl-6-oxo-4-[(4-propoxycyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208341
N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387781
N-[7-cyclopropyl-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208393
N-[4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 167208245
3-(dimethylsulfamoylamino)-7-methyl-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizine
CID 167208657
N-[4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167344763
N-[7-methyl-4-[[4-(2-methylphenyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387826
N-[7-methyl-4-[[4-(2-methylcyclopropyl)cyclohexyl]oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]cyclopropanesulfonamide
CID 167208546
7-hydroxy-3-methyl-6-[(4-methylcyclohexyl)oxymethyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 175817683
4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-2,4-dihydro-1H-quinolizine-3,6-dione
CID 156745773
7-(ethylsulfanylamino)-6-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-methyl-6,7,8,9-tetrahydroquinolizin-4-one
CID 167208228
N-[(3S,4S)-7-methyl-6-oxo-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 162346024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate (CID 165387789) is ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate is CCOC(=O)CC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C)c(=O)n32)CC1.
What is the InChIKey of ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate?
The InChIKey is AIAQZRRHJMZEIQ-QUDVFMAMSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-4-29-21(25)13-16-6-10-18(11-7-16)30-14-20-19(23-31(3,27)28)12-9-17-8-5-15(2)22(26)24(17)20/h5,8,16,18-20,23H,4,6-7,9-14H2,1-3H3/t16?,18?,19-,20-/m0/s1.
What are the key properties of ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate?
ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate has a molecular weight of 454.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate is sourced from PubChem (CID 165387789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).