N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide

C18H28N2O3S — CID 67568380

IUPACN-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)C1CCN2CCc3cc(OC)ccc3C2C1
InChIInChI=1S/C18H28N2O3S/c1-4-11-24(21,22)19(2)15-8-10-20-9-7-14-12-16(23-3)5-6-17(14)18(20)13-15/h5-6,12,15,18H,4,7-11,13H2,1-3H3
InChIKeyCPITWEUIHUWURJ-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.43
Rot. Bonds5

About N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide

N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide (PubChem CID 67568380) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide
PubChem CID67568380
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)C1CCN2CCc3cc(OC)ccc3C2C1
InChIInChI=1S/C18H28N2O3S/c1-4-11-24(21,22)19(2)15-8-10-20-9-7-14-12-16(23-3)5-6-17(14)18(20)13-15/h5-6,12,15,18H,4,7-11,13H2,1-3H3
InChIKeyCPITWEUIHUWURJ-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylethanesulfonamide;hydrochloride
CID 67568383
(2R,11bS)-9-methoxy-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 67567262
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
N-(9-hydroxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylmethanesulfonamide;hydrochloride
CID 67567500
3-[[(2R,11bS)-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1-methylimidazolidine-2,4-dione
CID 71112597
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539
(8aS,12aR,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307688
(2R,11bS)-2-[methyl(methylsulfamoyl)amino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 13217504
2-[2-(3-methoxyphenyl)ethylsulfonyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 110629450
N-[3-[[(8aS,12aR,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]hexane-1-sulfonamide
CID 67881696
4-hydroxy-3-[2-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)ethyl]-1-phenylimidazol-2-one
CID 123989642

Frequently Asked Questions

What is the IUPAC name of N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide?
The IUPAC name of N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide (CID 67568380) is N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)C1CCN2CCc3cc(OC)ccc3C2C1.
What is the InChIKey of N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide?
The InChIKey is CPITWEUIHUWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-11-24(21,22)19(2)15-8-10-20-9-7-14-12-16(23-3)5-6-17(14)18(20)13-15/h5-6,12,15,18H,4,7-11,13H2,1-3H3.
What are the key properties of N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide?
N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide has a molecular weight of 352.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 67568380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).