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

C21H30N2O2S — CID 86646703

IUPAC1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@@H]4CCCC[C@@H]43)cs2)CC1
InChIInChI=1S/C21H30N2O2S/c1-15(24)22-11-8-17(9-12-22)20-13-18(14-26-20)21(25)23-10-4-6-16-5-2-3-7-19(16)23/h13-14,16-17,19H,2-12H2,1H3/t16-,19-/m0/s1
InChIKeyHJCIWIJTDIILLN-LPHOPBHVSA-N
MW374.55 g/mol
LogP4.27
Rot. Bonds2

About 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

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 (PubChem CID 86646703) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
PubChem CID86646703
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@@H]4CCCC[C@@H]43)cs2)CC1
InChIInChI=1S/C21H30N2O2S/c1-15(24)22-11-8-17(9-12-22)20-13-18(14-26-20)21(25)23-10-4-6-16-5-2-3-7-19(16)23/h13-14,16-17,19H,2-12H2,1H3/t16-,19-/m0/s1
InChIKeyHJCIWIJTDIILLN-LPHOPBHVSA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(c2cc(C(=O)N3CCC[C@@H]4CCCC[C@@H]43)cs2)CC1.
What is the InChIKey of 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?
The InChIKey is HJCIWIJTDIILLN-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-15(24)22-11-8-17(9-12-22)20-13-18(14-26-20)21(25)23-10-4-6-16-5-2-3-7-19(16)23/h13-14,16-17,19H,2-12H2,1H3/t16-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.55 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86646703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).