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

C14H23NO3 — CID 43406528

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C14H23NO3/c16-13(8-3-9-14(17)18)15-10-4-6-11-5-1-2-7-12(11)15/h11-12H,1-10H2,(H,17,18)
InChIKeyHSEDBZJOKZLQLP-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.42
Rot. Bonds4

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

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid (PubChem CID 43406528) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
PubChem CID43406528
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C14H23NO3/c16-13(8-3-9-14(17)18)15-10-4-6-11-5-1-2-7-12(11)15/h11-12H,1-10H2,(H,17,18)
InChIKeyHSEDBZJOKZLQLP-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione
CID 66794873
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4,4-difluorocyclohexyl)pentane-1,5-dione
CID 158922068
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid (CID 43406528) is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid?
The InChIKey is HSEDBZJOKZLQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c16-13(8-3-9-14(17)18)15-10-4-6-11-5-1-2-7-12(11)15/h11-12H,1-10H2,(H,17,18).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid?
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 43406528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).