methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate

C15H16N2O2 — CID 104504264

IUPACmethyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate
SMILESCOC(=O)C(NC1CC1)c1cncc2ccccc12
InChIInChI=1S/C15H16N2O2/c1-19-15(18)14(17-11-6-7-11)13-9-16-8-10-4-2-3-5-12(10)13/h2-5,8-9,11,14,17H,6-7H2,1H3
InChIKeyXCCCXXBVTBJQIT-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate

methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate (PubChem CID 104504264) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate
PubChem CID104504264
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate
SMILESCOC(=O)C(NC1CC1)c1cncc2ccccc12
InChIInChI=1S/C15H16N2O2/c1-19-15(18)14(17-11-6-7-11)13-9-16-8-10-4-2-3-5-12(10)13/h2-5,8-9,11,14,17H,6-7H2,1H3
InChIKeyXCCCXXBVTBJQIT-UHFFFAOYSA-N
XLogP2.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate (CID 104504264) is methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate is COC(=O)C(NC1CC1)c1cncc2ccccc12.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate?
The InChIKey is XCCCXXBVTBJQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-15(18)14(17-11-6-7-11)13-9-16-8-10-4-2-3-5-12(10)13/h2-5,8-9,11,14,17H,6-7H2,1H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate?
methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate has a molecular weight of 256.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate is sourced from PubChem (CID 104504264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).