methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate

C18H27NO2 — CID 142683779

IUPACmethyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCCCCCCN1c2ccccc2CCC1C(=O)OC
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-9-14-19-16-11-8-7-10-15(16)12-13-17(19)18(20)21-2/h7-8,10-11,17H,3-6,9,12-14H2,1-2H3
InChIKeyXRIXGULIKKJRET-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.95
Rot. Bonds7

About methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate

methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 142683779) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID142683779
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCCCCCCN1c2ccccc2CCC1C(=O)OC
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-9-14-19-16-11-8-7-10-15(16)12-13-17(19)18(20)21-2/h7-8,10-11,17H,3-6,9,12-14H2,1-2H3
InChIKeyXRIXGULIKKJRET-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-octyl-3,4-dihydro-2H-quinolin-2-yl)methanamine
CID 63527317
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
1-butyl-3,4-dihydro-2H-quinolin-2-amine
CID 146573468
2-cyclopropyl-1-hexyl-2,3-dihydroindole
CID 11096828
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 43089229
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
6-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)hexan-3-one
CID 106801125
methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 70530029
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726

Frequently Asked Questions

What is the IUPAC name of methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate (CID 142683779) is methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate is CCCCCCCN1c2ccccc2CCC1C(=O)OC.
What is the InChIKey of methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is XRIXGULIKKJRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-5-6-9-14-19-16-11-8-7-10-15(16)12-13-17(19)18(20)21-2/h7-8,10-11,17H,3-6,9,12-14H2,1-2H3.
What are the key properties of methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate?
methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 142683779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).