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

C13H23NO2 — CID 107507157

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)CN1CCCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-16-10-12(15)9-14-8-4-6-11-5-2-3-7-13(11)14/h11,13H,2-10H2,1H3
InChIKeyJKEKVAAHLNPBDH-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.86
Rot. Bonds4

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one (PubChem CID 107507157) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
PubChem CID107507157
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)CN1CCCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-16-10-12(15)9-14-8-4-6-11-5-2-3-7-13(11)14/h11,13H,2-10H2,1H3
InChIKeyJKEKVAAHLNPBDH-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 107507591
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 43409735
propan-2-yl 2-(2-cyclopentylpyrrolidin-1-yl)acetate
CID 61068973
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid;hydrochloride
CID 67010209
1-(3-methoxy-2-oxopropyl)piperidine-2-carboxamide
CID 107507306
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-cyclopentylethanone
CID 104750870
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
CID 102727093
methyl 2-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]acetate
CID 123254260
2-(2-cyclohexylpiperidin-1-yl)acetamide
CID 67699476
ethyl 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-oxopentanoate
CID 103484567
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
CID 102727225
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
CID 11931369

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one (CID 107507157) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one is COCC(=O)CN1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one?
The InChIKey is JKEKVAAHLNPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-16-10-12(15)9-14-8-4-6-11-5-2-3-7-13(11)14/h11,13H,2-10H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methoxypropan-2-one has a molecular weight of 225.33 g/mol, XLogP of 1.86, 4 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)-3-methoxypropan-2-one is sourced from PubChem (CID 107507157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).