methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate

C17H18ClN3O2 — CID 133444283

IUPACmethyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate
SMILESCCCC(CC(=O)OC)Nc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C17H18ClN3O2/c1-3-4-13(9-17(22)23-2)20-16-7-11(10-19)14-8-12(18)5-6-15(14)21-16/h5-8,13H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyZQIJWXOGNPWRSP-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.90
Rot. Bonds6

About methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate

methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate (PubChem CID 133444283) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate
PubChem CID133444283
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Namemethyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate
SMILESCCCC(CC(=O)OC)Nc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C17H18ClN3O2/c1-3-4-13(9-17(22)23-2)20-16-7-11(10-19)14-8-12(18)5-6-15(14)21-16/h5-8,13H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyZQIJWXOGNPWRSP-UHFFFAOYSA-N
XLogP3.90
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate?
The IUPAC name of methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate (CID 133444283) is methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate.
What is the SMILES notation for methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate?
The canonical SMILES for methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate is CCCC(CC(=O)OC)Nc1cc(C#N)c2cc(Cl)ccc2n1.
What is the InChIKey of methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate?
The InChIKey is ZQIJWXOGNPWRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-3-4-13(9-17(22)23-2)20-16-7-11(10-19)14-8-12(18)5-6-15(14)21-16/h5-8,13H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate?
methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate has a molecular weight of 331.80 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate is sourced from PubChem (CID 133444283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).