3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

C17H18N2O3 — CID 46574583

IUPAC3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCCCC#N
InChIInChI=1S/C17H18N2O3/c1-12-13-7-3-4-8-14(13)19-15(11-21-2)16(12)17(20)22-10-6-5-9-18/h3-4,7-8H,5-6,10-11H2,1-2H3
InChIKeyRRRFINGLRFMTRK-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.15
Rot. Bonds6

About 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (PubChem CID 46574583) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
PubChem CID46574583
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCCCC#N
InChIInChI=1S/C17H18N2O3/c1-12-13-7-3-4-8-14(13)19-15(11-21-2)16(12)17(20)22-10-6-5-9-18/h3-4,7-8H,5-6,10-11H2,1-2H3
InChIKeyRRRFINGLRFMTRK-UHFFFAOYSA-N
XLogP3.15
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
[(E)-3-phenylprop-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46511818
[2-(methylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18149529
[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55563291
[2-(N-methylanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144426
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144482
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
CID 46675585
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30344284
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55536995
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30237867

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (CID 46574583) is 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is COCc1nc2ccccc2c(C)c1C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is RRRFINGLRFMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-13-7-3-4-8-14(13)19-15(11-21-2)16(12)17(20)22-10-6-5-9-18/h3-4,7-8H,5-6,10-11H2,1-2H3.
What are the key properties of 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 46574583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).