methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate

C20H26N2O3 — CID 131960835

IUPACmethyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2CCCC1(C#N)CCOCC1
InChIInChI=1S/C20H26N2O3/c1-24-19(23)17-5-2-7-18-16(17)6-3-11-22(18)12-4-8-20(15-21)9-13-25-14-10-20/h2,5,7H,3-4,6,8-14H2,1H3
InChIKeyTZYGDYPBEHALCZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.33
Rot. Bonds5

About methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate

methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 131960835) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID131960835
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2CCCC1(C#N)CCOCC1
InChIInChI=1S/C20H26N2O3/c1-24-19(23)17-5-2-7-18-16(17)6-3-11-22(18)12-4-8-20(15-21)9-13-25-14-10-20/h2,5,7H,3-4,6,8-14H2,1H3
InChIKeyTZYGDYPBEHALCZ-UHFFFAOYSA-N
XLogP3.33
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 131960835) is methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate is COC(=O)c1cccc2c1CCCN2CCCC1(C#N)CCOCC1.
What is the InChIKey of methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is TZYGDYPBEHALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-24-19(23)17-5-2-7-18-16(17)6-3-11-22(18)12-4-8-20(15-21)9-13-25-14-10-20/h2,5,7H,3-4,6,8-14H2,1H3.
What are the key properties of methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-cyanooxan-4-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 131960835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).