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

C24H34N4OS — CID 59542540

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone
SMILESCn1cc(CN2CCC(c3cc(C(=O)N4CCCC5CCCCC54)cs3)CC2)cn1
InChIInChI=1S/C24H34N4OS/c1-26-15-18(14-25-26)16-27-11-8-20(9-12-27)23-13-21(17-30-23)24(29)28-10-4-6-19-5-2-3-7-22(19)28/h13-15,17,19-20,22H,2-12,16H2,1H3
InChIKeyJNFFYALFEZAAEK-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.66
Rot. Bonds4

About 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

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 (PubChem CID 59542540) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone
PubChem CID59542540
Molecular FormulaC24H34N4OS
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone
SMILESCn1cc(CN2CCC(c3cc(C(=O)N4CCCC5CCCCC54)cs3)CC2)cn1
InChIInChI=1S/C24H34N4OS/c1-26-15-18(14-25-26)16-27-11-8-20(9-12-27)23-13-21(17-30-23)24(29)28-10-4-6-19-5-2-3-7-22(19)28/h13-15,17,19-20,22H,2-12,16H2,1H3
InChIKeyJNFFYALFEZAAEK-UHFFFAOYSA-N
XLogP4.66
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
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
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
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
CID 42643881
[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155846849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(CN2CCC(c3cc(C(=O)N4CCCC5CCCCC54)cs3)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is JNFFYALFEZAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS/c1-26-15-18(14-25-26)16-27-11-8-20(9-12-27)23-13-21(17-30-23)24(29)28-10-4-6-19-5-2-3-7-22(19)28/h13-15,17,19-20,22H,2-12,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 426.63 g/mol, XLogP of 4.66, 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-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone is sourced from PubChem (CID 59542540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).