(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C19H29NO4S — CID 10523011

IUPAC(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCOCO[C@@H]1CC[C@@H]2CCC[C@@H](CS(=O)(=O)c3ccccc3)N2[C@H]1C
InChIInChI=1S/C19H29NO4S/c1-15-19(24-14-23-2)12-11-16-7-6-8-17(20(15)16)13-25(21,22)18-9-4-3-5-10-18/h3-5,9-10,15-17,19H,6-8,11-14H2,1-2H3/t15-,16-,17-,19+/m0/s1
InChIKeySJSHVWGXXNPFBN-LSTDLKDCSA-N
MW367.51 g/mol
LogP2.85
Rot. Bonds6

About (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 10523011) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID10523011
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCOCO[C@@H]1CC[C@@H]2CCC[C@@H](CS(=O)(=O)c3ccccc3)N2[C@H]1C
InChIInChI=1S/C19H29NO4S/c1-15-19(24-14-23-2)12-11-16-7-6-8-17(20(15)16)13-25(21,22)18-9-4-3-5-10-18/h3-5,9-10,15-17,19H,6-8,11-14H2,1-2H3/t15-,16-,17-,19+/m0/s1
InChIKeySJSHVWGXXNPFBN-LSTDLKDCSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 10817672
2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenylsulfonylbenzene
CID 134861174
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
CID 90585751
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 90585805
(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 97415020
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 10523011) is (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is COCO[C@@H]1CC[C@@H]2CCC[C@@H](CS(=O)(=O)c3ccccc3)N2[C@H]1C.
What is the InChIKey of (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is SJSHVWGXXNPFBN-LSTDLKDCSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-15-19(24-14-23-2)12-11-16-7-6-8-17(20(15)16)13-25(21,22)18-9-4-3-5-10-18/h3-5,9-10,15-17,19H,6-8,11-14H2,1-2H3/t15-,16-,17-,19+/m0/s1.
What are the key properties of (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 367.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 10523011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).