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

C23H34N2O3S — CID 70998045

IUPAC1-[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
SMILESO=C(CCCO)N1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1
InChIInChI=1S/C23H34N2O3S/c26-14-4-8-22(27)24-12-9-18(10-13-24)21-15-19(16-29-21)23(28)25-11-3-6-17-5-1-2-7-20(17)25/h15-18,20,26H,1-14H2
InChIKeyMOZHXIQOJLTPBN-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.02
Rot. Bonds5

About 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

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 (PubChem CID 70998045) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 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-hydroxybutan-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-hydroxybutan-1-one
PubChem CID70998045
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name1-[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
SMILESO=C(CCCO)N1CCC(c2cc(C(=O)N3CCCC4CCCCC43)cs2)CC1
InChIInChI=1S/C23H34N2O3S/c26-14-4-8-22(27)24-12-9-18(10-13-24)21-15-19(16-29-21)23(28)25-11-3-6-17-5-1-2-7-20(17)25/h15-18,20,26H,1-14H2
InChIKeyMOZHXIQOJLTPBN-UHFFFAOYSA-N
XLogP4.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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-methoxybutan-1-one
CID 42646242
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-pyrrolidin-3-ylthiophen-3-yl)methanone
CID 59542536
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-[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
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304

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-hydroxybutan-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-hydroxybutan-1-one (CID 70998045) is 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.
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-hydroxybutan-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-hydroxybutan-1-one is O=C(CCCO)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-hydroxybutan-1-one?
The InChIKey is MOZHXIQOJLTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/c26-14-4-8-22(27)24-12-9-18(10-13-24)21-15-19(16-29-21)23(28)25-11-3-6-17-5-1-2-7-20(17)25/h15-18,20,26H,1-14H2.
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-hydroxybutan-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-hydroxybutan-1-one has a molecular weight of 418.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 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-hydroxybutan-1-one is sourced from PubChem (CID 70998045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).