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

C19H29NOS — CID 42643881

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
SMILESCCCCCc1cc(C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C19H29NOS/c1-2-3-4-10-17-13-16(14-22-17)19(21)20-12-7-9-15-8-5-6-11-18(15)20/h13-15,18H,2-12H2,1H3
InChIKeyBWQLSCQESNOLTG-UHFFFAOYSA-N
MW319.51 g/mol
LogP5.28
Rot. Bonds5

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone (PubChem CID 42643881) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
PubChem CID42643881
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
SMILESCCCCCc1cc(C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C19H29NOS/c1-2-3-4-10-17-13-16(14-22-17)19(21)20-12-7-9-15-8-5-6-11-18(15)20/h13-15,18H,2-12H2,1H3
InChIKeyBWQLSCQESNOLTG-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
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
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine
CID 143816772
[(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
[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindol-1-yl]-(4-hexylphenyl)methanone
CID 58708097
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-[(4aR,7aS)-6,6-dioxo-4-(5-propylthiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70716407
1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
CID 142925414
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
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-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone (CID 42643881) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone is CCCCCc1cc(C(=O)N2CCCC3CCCCC32)cs1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone?
The InChIKey is BWQLSCQESNOLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-2-3-4-10-17-13-16(14-22-17)19(21)20-12-7-9-15-8-5-6-11-18(15)20/h13-15,18H,2-12H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone has a molecular weight of 319.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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-pentylthiophen-3-yl)methanone is sourced from PubChem (CID 42643881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).