2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid

C16H20N2O3 — CID 42537816

IUPAC2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid
SMILESCC(C)Cc1nc(OCC(=O)O)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H20N2O3/c1-10(2)7-14-12-6-4-3-5-11(12)13(8-17)16(18-14)21-9-15(19)20/h10H,3-7,9H2,1-2H3,(H,19,20)
InChIKeyBVPCJHKSNZRBLH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.49
Rot. Bonds5

About 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid

2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid (PubChem CID 42537816) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid
PubChem CID42537816
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid
SMILESCC(C)Cc1nc(OCC(=O)O)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H20N2O3/c1-10(2)7-14-12-6-4-3-5-11(12)13(8-17)16(18-14)21-9-15(19)20/h10H,3-7,9H2,1-2H3,(H,19,20)
InChIKeyBVPCJHKSNZRBLH-UHFFFAOYSA-N
XLogP2.49
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid (CID 42537816) is 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid is CC(C)Cc1nc(OCC(=O)O)c(C#N)c2c1CCCC2.
What is the InChIKey of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid?
The InChIKey is BVPCJHKSNZRBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)7-14-12-6-4-3-5-11(12)13(8-17)16(18-14)21-9-15(19)20/h10H,3-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid?
2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetic acid is sourced from PubChem (CID 42537816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).