2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid

C17H17N5O3 — CID 172670289

IUPAC2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
SMILESCOc1ncc(-c2c(C#N)c(N)nc3c2CC(CC(=O)O)CC3)cn1
InChIInChI=1S/C17H17N5O3/c1-25-17-20-7-10(8-21-17)15-11-4-9(5-14(23)24)2-3-13(11)22-16(19)12(15)6-18/h7-9H,2-5H2,1H3,(H2,19,22)(H,23,24)
InChIKeyASGLPABYIPMQLB-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.58
Rot. Bonds4

About 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid

2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 172670289) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
PubChem CID172670289
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
SMILESCOc1ncc(-c2c(C#N)c(N)nc3c2CC(CC(=O)O)CC3)cn1
InChIInChI=1S/C17H17N5O3/c1-25-17-20-7-10(8-21-17)15-11-4-9(5-14(23)24)2-3-13(11)22-16(19)12(15)6-18/h7-9H,2-5H2,1H3,(H2,19,22)(H,23,24)
InChIKeyASGLPABYIPMQLB-UHFFFAOYSA-N
XLogP1.58
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid (CID 172670289) is 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid is COc1ncc(-c2c(C#N)c(N)nc3c2CC(CC(=O)O)CC3)cn1.
What is the InChIKey of 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is ASGLPABYIPMQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-25-17-20-7-10(8-21-17)15-11-4-9(5-14(23)24)2-3-13(11)22-16(19)12(15)6-18/h7-9H,2-5H2,1H3,(H2,19,22)(H,23,24).
What are the key properties of 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 339.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 172670289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).