N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

C23H38N2O4S — CID 165387787

IUPACN-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCc2ccc(C)c(=O)n2[C@H]1COC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H38N2O4S/c1-6-30(27,28)24-20-14-11-18-10-7-16(2)22(26)25(18)21(20)15-29-19-12-8-17(9-13-19)23(3,4)5/h7,10,17,19-21,24H,6,8-9,11-15H2,1-5H3/t17?,19?,20-,21-/m0/s1
InChIKeySUMQZNZIVKLPTR-BOWFFMLLSA-N
MW438.63 g/mol
LogP3.57
Rot. Bonds6

About N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (PubChem CID 165387787) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
PubChem CID165387787
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC NameN-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCc2ccc(C)c(=O)n2[C@H]1COC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C23H38N2O4S/c1-6-30(27,28)24-20-14-11-18-10-7-16(2)22(26)25(18)21(20)15-29-19-12-8-17(9-13-19)23(3,4)5/h7,10,17,19-21,24H,6,8-9,11-15H2,1-5H3/t17?,19?,20-,21-/m0/s1
InChIKeySUMQZNZIVKLPTR-BOWFFMLLSA-N
XLogP3.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide with MolForge

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Related Compounds

N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
CID 165387776
N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 165387792
N-[4-[[4-(difluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 165387818
N-[(3S,4R)-4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 165387820
N-[(3S,4R)-4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 165387841
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 165387842
N-[4-[[4-(fluoromethyl)cyclohexyl]oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208257
6-[[4-(Fluoromethyl)cyclohexyl]oxymethyl]-3-methyl-7-(methylsulfanylamino)-6,7,8,9-tetrahydroquinolizin-4-one
CID 167208259
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
CID 167208316
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide
CID 167208453
N-[4-[(4-ethylcyclohexyl)oxymethyl]-7-fluoro-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208688
N-[4-[(4-ethylcyclohexyl)oxymethyl]-9-fluoro-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167344795

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (CID 165387787) is N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCc2ccc(C)c(=O)n2[C@H]1COC1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The InChIKey is SUMQZNZIVKLPTR-BOWFFMLLSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-6-30(27,28)24-20-14-11-18-10-7-16(2)22(26)25(18)21(20)15-29-19-12-8-17(9-13-19)23(3,4)5/h7,10,17,19-21,24H,6,8-9,11-15H2,1-5H3/t17?,19?,20-,21-/m0/s1.
What are the key properties of N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide has a molecular weight of 438.63 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(4-tert-butylcyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is sourced from PubChem (CID 165387787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).