N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide

C23H35N3O4S2 — CID 68791928

IUPACN-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1
InChIInChI=1S/C23H35N3O4S2/c1-32(29,30)24-11-8-22(27)25-13-9-18(10-14-25)21-15-19(16-31-21)23(28)26-12-4-6-17-5-2-3-7-20(17)26/h15-18,20,24H,2-14H2,1H3/t17-,20-/m1/s1
InChIKeyMDAMEBPUQGGPMI-YLJYHZDGSA-N
MW481.68 g/mol
LogP3.19
Rot. Bonds6

About N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide

N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 68791928) has the molecular formula C23H35N3O4S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
PubChem CID68791928
Molecular FormulaC23H35N3O4S2
Molecular Weight481.68 g/mol
Exact Mass481.21
IUPAC NameN-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1
InChIInChI=1S/C23H35N3O4S2/c1-32(29,30)24-11-8-22(27)25-13-9-18(10-14-25)21-15-19(16-31-21)23(28)26-12-4-6-17-5-2-3-7-20(17)26/h15-18,20,24H,2-14H2,1H3/t17-,20-/m1/s1
InChIKeyMDAMEBPUQGGPMI-YLJYHZDGSA-N
XLogP3.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide (CID 68791928) is N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide is CS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1.
What is the InChIKey of N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is MDAMEBPUQGGPMI-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H35N3O4S2/c1-32(29,30)24-11-8-22(27)25-13-9-18(10-14-25)21-15-19(16-31-21)23(28)26-12-4-6-17-5-2-3-7-20(17)26/h15-18,20,24H,2-14H2,1H3/t17-,20-/m1/s1.
What are the key properties of N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide?
N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 481.68 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 68791928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).