3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide

C13H18N2O2 — CID 58989760

IUPAC3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide
SMILESCNC(=O)CC(=O)N1CCCC2C=CC=CC21
InChIInChI=1S/C13H18N2O2/c1-14-12(16)9-13(17)15-8-4-6-10-5-2-3-7-11(10)15/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,14,16)
InChIKeyHITQWQKCGMURRL-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.86
Rot. Bonds2

About 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide

3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide (PubChem CID 58989760) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide
PubChem CID58989760
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide
SMILESCNC(=O)CC(=O)N1CCCC2C=CC=CC21
InChIInChI=1S/C13H18N2O2/c1-14-12(16)9-13(17)15-8-4-6-10-5-2-3-7-11(10)15/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,14,16)
InChIKeyHITQWQKCGMURRL-UHFFFAOYSA-N
XLogP0.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide with MolForge

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Related Compounds

(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene
CID 57180950
(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
CID 70870290
[(1S,6S)-6-aminocyclohex-3-en-1-yl]-(4-methylpiperidin-1-yl)methanone
CID 57014475
3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
CID 58989762
5-methyl-2-oxo-1-propan-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-4a,8a-dihydroquinoline-3-carboxamide
CID 59822473
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]propanamide
CID 66795020
1,2,3,4,4a,9,11a,11b-Octahydropyrido[2,1-f][1,6]naphthyridin-8-one
CID 66882722
N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 71192140
3-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide;ethane
CID 90922694
3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide;ethane
CID 91011691
2-oxo-3,4,4a,8a-tetrahydro-1H-quinoline-3-carboxamide
CID 91534616

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide?
The IUPAC name of 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide (CID 58989760) is 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide?
The canonical SMILES for 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide is CNC(=O)CC(=O)N1CCCC2C=CC=CC21.
What is the InChIKey of 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide?
The InChIKey is HITQWQKCGMURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-12(16)9-13(17)15-8-4-6-10-5-2-3-7-11(10)15/h2-3,5,7,10-11H,4,6,8-9H2,1H3,(H,14,16).
What are the key properties of 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide?
3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide has a molecular weight of 234.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 58989760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).