3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane

C24H40N2O3S2 — CID 143816892

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane
SMILESCCCN1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1.CS(C)(=O)=O
InChIInChI=1S/C22H34N2OS.C2H6O2S/c1-2-11-23-13-9-18(10-14-23)21-15-19(16-26-21)22(25)24-12-5-7-17-6-3-4-8-20(17)24;1-5(2,3)4/h15-18,20H,2-14H2,1H3;1-2H3
InChIKeyFIXTUGZRPGZOJS-UHFFFAOYSA-N
MW468.73 g/mol
LogP4.79
Rot. Bonds4

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane (PubChem CID 143816892) has the molecular formula C24H40N2O3S2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane
PubChem CID143816892
Molecular FormulaC24H40N2O3S2
Molecular Weight468.73 g/mol
Exact Mass468.25
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane
SMILESCCCN1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1.CS(C)(=O)=O
InChIInChI=1S/C22H34N2OS.C2H6O2S/c1-2-11-23-13-9-18(10-14-23)21-15-19(16-26-21)22(25)24-12-5-7-17-6-3-4-8-20(17)24;1-5(2,3)4/h15-18,20H,2-14H2,1H3;1-2H3
InChIKeyFIXTUGZRPGZOJS-UHFFFAOYSA-N
XLogP4.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane with MolForge

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Related Compounds

1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 86646703
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-(2-methylpropylsulfonyl)piperidin-4-yl]thiophen-3-yl]methanone
CID 59542568
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone
CID 59542540
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
CID 68789274
1-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperidin-1-yl]-4-hydroxybutan-1-one
CID 70998045
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
CID 59542536
1-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperidin-1-yl]-4-methoxybutan-1-one
CID 42646242
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
CID 42643881
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
1-[4-[4-(3-methyl-2-propylpiperidine-1-carbonyl)thiophen-2-yl]piperidin-1-yl]ethanone
CID 143816811
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine
CID 143816772

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane (CID 143816892) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane is CCCN1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1.CS(C)(=O)=O.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane?
The InChIKey is FIXTUGZRPGZOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2OS.C2H6O2S/c1-2-11-23-13-9-18(10-14-23)21-15-19(16-26-21)22(25)24-12-5-7-17-6-3-4-8-20(17)24;1-5(2,3)4/h15-18,20H,2-14H2,1H3;1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane has a molecular weight of 468.73 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(1-propylpiperidin-4-yl)thiophen-3-yl]methanone;methylsulfonylmethane is sourced from PubChem (CID 143816892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).