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

C24H36N2O3S — CID 42646242

IUPAC1-[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
SMILESCOCCCC(=O)N1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1
InChIInChI=1S/C24H36N2O3S/c1-29-15-5-9-23(27)25-13-10-19(11-14-25)22-16-20(17-30-22)24(28)26-12-4-7-18-6-2-3-8-21(18)26/h16-19,21H,2-15H2,1H3
InChIKeyBOLQXPBNBVKJKE-UHFFFAOYSA-N
MW432.63 g/mol
LogP4.68
Rot. Bonds6

About 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

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 (PubChem CID 42646242) has the molecular formula C24H36N2O3S and a molecular weight of 432.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID42646242
Molecular FormulaC24H36N2O3S
Molecular Weight432.63 g/mol
Exact Mass432.24
IUPAC Name1-[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
SMILESCOCCCC(=O)N1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1
InChIInChI=1S/C24H36N2O3S/c1-29-15-5-9-23(27)25-13-10-19(11-14-25)22-16-20(17-30-22)24(28)26-12-4-7-18-6-2-3-8-21(18)26/h16-19,21H,2-15H2,1H3
InChIKeyBOLQXPBNBVKJKE-UHFFFAOYSA-N
XLogP4.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
CID 59542536
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]thiophen-3-yl]methanone
CID 59542540
[(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-pentylthiophen-3-yl)methanone
CID 42643881
1-[4-[4-(3-methyl-2-propylpiperidine-1-carbonyl)thiophen-2-yl]piperidin-1-yl]ethanone
CID 143816811
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCC(=O)N1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1.
What is the InChIKey of 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?
The InChIKey is BOLQXPBNBVKJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3S/c1-29-15-5-9-23(27)25-13-10-19(11-14-25)22-16-20(17-30-22)24(28)26-12-4-7-18-6-2-3-8-21(18)26/h16-19,21H,2-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 432.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42646242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).