3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone

C18H26N2OS — CID 59542536

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
SMILESO=C(c1csc(C2CCNC2)c1)N1CCCC2CCCCC21
InChIInChI=1S/C18H26N2OS/c21-18(15-10-17(22-12-15)14-7-8-19-11-14)20-9-3-5-13-4-1-2-6-16(13)20/h10,12-14,16,19H,1-9,11H2
InChIKeyJVSJQKAKXXNCFI-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.62
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone (PubChem CID 59542536) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
PubChem CID59542536
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
SMILESO=C(c1csc(C2CCNC2)c1)N1CCCC2CCCCC21
InChIInChI=1S/C18H26N2OS/c21-18(15-10-17(22-12-15)14-7-8-19-11-14)20-9-3-5-13-4-1-2-6-16(13)20/h10,12-14,16,19H,1-9,11H2
InChIKeyJVSJQKAKXXNCFI-UHFFFAOYSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone (CID 59542536) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone is O=C(c1csc(C2CCNC2)c1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone?
The InChIKey is JVSJQKAKXXNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-18(15-10-17(22-12-15)14-7-8-19-11-14)20-9-3-5-13-4-1-2-6-16(13)20/h10,12-14,16,19H,1-9,11H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone has a molecular weight of 318.49 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-pyrrolidin-3-ylthiophen-3-yl)methanone is sourced from PubChem (CID 59542536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).