N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide

C21H36N2O5S — CID 167208326

IUPACN-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide
SMILESCC1=CC=C2CCC(NS(C)(=O)=O)C(COC3CCC(C(C)(C)O)CC3)N2C1O
InChIInChI=1S/C21H36N2O5S/c1-14-5-8-16-9-12-18(22-29(4,26)27)19(23(16)20(14)24)13-28-17-10-6-15(7-11-17)21(2,3)25/h5,8,15,17-20,22,24-25H,6-7,9-13H2,1-4H3
InChIKeyOJEQVWDXIUIECG-UHFFFAOYSA-N
MW428.60 g/mol
LogP1.88
Rot. Bonds6

About N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide

N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide (PubChem CID 167208326) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide
PubChem CID167208326
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC NameN-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide
SMILESCC1=CC=C2CCC(NS(C)(=O)=O)C(COC3CCC(C(C)(C)O)CC3)N2C1O
InChIInChI=1S/C21H36N2O5S/c1-14-5-8-16-9-12-18(22-29(4,26)27)19(23(16)20(14)24)13-28-17-10-6-15(7-11-17)21(2,3)25/h5,8,15,17-20,22,24-25H,6-7,9-13H2,1-4H3
InChIKeyOJEQVWDXIUIECG-UHFFFAOYSA-N
XLogP1.88
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide (CID 167208326) is N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide is CC1=CC=C2CCC(NS(C)(=O)=O)C(COC3CCC(C(C)(C)O)CC3)N2C1O.
What is the InChIKey of N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide?
The InChIKey is OJEQVWDXIUIECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-14-5-8-16-9-12-18(22-29(4,26)27)19(23(16)20(14)24)13-28-17-10-6-15(7-11-17)21(2,3)25/h5,8,15,17-20,22,24-25H,6-7,9-13H2,1-4H3.
What are the key properties of N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide?
N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide has a molecular weight of 428.60 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-4-[[4-(2-hydroxypropan-2-yl)cyclohexyl]oxymethyl]-7-methyl-2,3,4,6-tetrahydro-1H-quinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 167208326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).