methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate

C15H15N3O2 — CID 63884090

IUPACmethyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1cc(C#N)c2ccccc2n1
InChIInChI=1S/C15H15N3O2/c1-18(8-7-15(19)20-2)14-9-11(10-16)12-5-3-4-6-13(12)17-14/h3-6,9H,7-8H2,1-2H3
InChIKeyJBVWYIWNUXNECZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.11
Rot. Bonds4

About methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate

methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate (PubChem CID 63884090) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate
PubChem CID63884090
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1cc(C#N)c2ccccc2n1
InChIInChI=1S/C15H15N3O2/c1-18(8-7-15(19)20-2)14-9-11(10-16)12-5-3-4-6-13(12)17-14/h3-6,9H,7-8H2,1-2H3
InChIKeyJBVWYIWNUXNECZ-UHFFFAOYSA-N
XLogP2.11
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate (CID 63884090) is methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate is COC(=O)CCN(C)c1cc(C#N)c2ccccc2n1.
What is the InChIKey of methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate?
The InChIKey is JBVWYIWNUXNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-18(8-7-15(19)20-2)14-9-11(10-16)12-5-3-4-6-13(12)17-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate?
methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate has a molecular weight of 269.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate is sourced from PubChem (CID 63884090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).