2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid

C13H15N3O2 — CID 82572689

IUPAC2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid
SMILESCNc1cccc2c(N(C)CC(=O)O)nccc12
InChIInChI=1S/C13H15N3O2/c1-14-11-5-3-4-10-9(11)6-7-15-13(10)16(2)8-12(17)18/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyFCJKCZDOFPZJKX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.80
Rot. Bonds4

About 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid

2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid (PubChem CID 82572689) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid
PubChem CID82572689
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid
SMILESCNc1cccc2c(N(C)CC(=O)O)nccc12
InChIInChI=1S/C13H15N3O2/c1-14-11-5-3-4-10-9(11)6-7-15-13(10)16(2)8-12(17)18/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyFCJKCZDOFPZJKX-UHFFFAOYSA-N
XLogP1.80
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid (CID 82572689) is 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid is CNc1cccc2c(N(C)CC(=O)O)nccc12.
What is the InChIKey of 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid?
The InChIKey is FCJKCZDOFPZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-11-5-3-4-10-9(11)6-7-15-13(10)16(2)8-12(17)18/h3-7,14H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid?
2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-(methylamino)isoquinolin-1-yl]amino]acetic acid is sourced from PubChem (CID 82572689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).