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

C26H39N3OS — CID 143816772

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine
SMILESCCCC(CCC)c1cc(C(=O)N2CCCC3CCCCC32)cs1.Cc1ncccn1
InChIInChI=1S/C21H33NOS.C5H6N2/c1-3-8-17(9-4-2)20-14-18(15-24-20)21(23)22-13-7-11-16-10-5-6-12-19(16)22;1-5-6-3-2-4-7-5/h14-17,19H,3-13H2,1-2H3;2-4H,1H3
InChIKeyNQGMLNLXLWLTQN-UHFFFAOYSA-N
MW441.69 g/mol
LogP7.01
Rot. Bonds6

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine (PubChem CID 143816772) has the molecular formula C26H39N3OS and a molecular weight of 441.69 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine
PubChem CID143816772
Molecular FormulaC26H39N3OS
Molecular Weight441.69 g/mol
Exact Mass441.28
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine
SMILESCCCC(CCC)c1cc(C(=O)N2CCCC3CCCCC32)cs1.Cc1ncccn1
InChIInChI=1S/C21H33NOS.C5H6N2/c1-3-8-17(9-4-2)20-14-18(15-24-20)21(23)22-13-7-11-16-10-5-6-12-19(16)22;1-5-6-3-2-4-7-5/h14-17,19H,3-13H2,1-2H3;2-4H,1H3
InChIKeyNQGMLNLXLWLTQN-UHFFFAOYSA-N
XLogP7.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine 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

N-(2-aminoethyl)acetamide;1-[1-(5-heptan-4-ylthiophen-3-yl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143816967
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
CID 42643881
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 94589806
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 94637457
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
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
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
(3-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 104742142

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine (CID 143816772) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine is CCCC(CCC)c1cc(C(=O)N2CCCC3CCCCC32)cs1.Cc1ncccn1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine?
The InChIKey is NQGMLNLXLWLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NOS.C5H6N2/c1-3-8-17(9-4-2)20-14-18(15-24-20)21(23)22-13-7-11-16-10-5-6-12-19(16)22;1-5-6-3-2-4-7-5/h14-17,19H,3-13H2,1-2H3;2-4H,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine has a molecular weight of 441.69 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-heptan-4-ylthiophen-3-yl)methanone;2-methylpyrimidine is sourced from PubChem (CID 143816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).