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

C23H33NO3 — CID 158776453

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
SMILESO=C(CCCOc1ccccc1)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C23H33NO3/c25-20(12-8-18-27-21-13-2-1-3-14-21)11-6-16-23(26)24-17-7-10-19-9-4-5-15-22(19)24/h1-3,13-14,19,22H,4-12,15-18H2
InChIKeyIQNLBKVHFLTEDQ-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.77
Rot. Bonds9

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione (PubChem CID 158776453) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
PubChem CID158776453
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
SMILESO=C(CCCOc1ccccc1)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C23H33NO3/c25-20(12-8-18-27-21-13-2-1-3-14-21)11-6-16-23(26)24-17-7-10-19-9-4-5-15-22(19)24/h1-3,13-14,19,22H,4-12,15-18H2
InChIKeyIQNLBKVHFLTEDQ-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid
CID 140621586
1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95759309

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione (CID 158776453) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione is O=C(CCCOc1ccccc1)CCCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione?
The InChIKey is IQNLBKVHFLTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c25-20(12-8-18-27-21-13-2-1-3-14-21)11-6-16-23(26)24-17-7-10-19-9-4-5-15-22(19)24/h1-3,13-14,19,22H,4-12,15-18H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione has a molecular weight of 371.52 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione is sourced from PubChem (CID 158776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).