methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate

C20H25NO2 — CID 54007098

IUPACmethyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
SMILESCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)CCCN2C
InChIInChI=1S/C20H25NO2/c1-15(13-20(22)23-4)7-5-8-16(2)17-10-11-19-18(14-17)9-6-12-21(19)3/h5,7-8,10-11,13-14H,6,9,12H2,1-4H3
InChIKeyKPQWIYZVHFHCAR-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.15
Rot. Bonds4

About methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate

methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate (PubChem CID 54007098) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
PubChem CID54007098
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namemethyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
SMILESCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)CCCN2C
InChIInChI=1S/C20H25NO2/c1-15(13-20(22)23-4)7-5-8-16(2)17-10-11-19-18(14-17)9-6-12-21(19)3/h5,7-8,10-11,13-14H,6,9,12H2,1-4H3
InChIKeyKPQWIYZVHFHCAR-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
fluoro 1-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 142338422
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
CID 10595426
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
CID 22091391
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
(Z)-4-imino-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)but-2-en-2-amine
CID 145090918
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
1-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 58575703
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
methyl 3-[(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoate
CID 110485913
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
2-hydroxyethyl (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoate
CID 75418643

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The IUPAC name of methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate (CID 54007098) is methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate.
What is the SMILES notation for methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The canonical SMILES for methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is COC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)CCCN2C.
What is the InChIKey of methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
The InChIKey is KPQWIYZVHFHCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15(13-20(22)23-4)7-5-8-16(2)17-10-11-19-18(14-17)9-6-12-21(19)3/h5,7-8,10-11,13-14H,6,9,12H2,1-4H3.
What are the key properties of methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate?
methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate has a molecular weight of 311.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate is sourced from PubChem (CID 54007098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).