2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid

C23H22N4O2 — CID 67403874

IUPAC2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
SMILESN#Cc1cccc(-c2cc(NC3CCN(CC(=O)O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C23H22N4O2/c24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)26-20-5-8-27(9-6-20)15-23(28)29/h1-4,7,10-12,14,20,26H,5-6,8-9,15H2,(H,28,29)
InChIKeyUJFATSXAKMXUCR-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid

2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 67403874) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
PubChem CID67403874
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
SMILESN#Cc1cccc(-c2cc(NC3CCN(CC(=O)O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C23H22N4O2/c24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)26-20-5-8-27(9-6-20)15-23(28)29/h1-4,7,10-12,14,20,26H,5-6,8-9,15H2,(H,28,29)
InChIKeyUJFATSXAKMXUCR-UHFFFAOYSA-N
XLogP3.73
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid (CID 67403874) is 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid is N#Cc1cccc(-c2cc(NC3CCN(CC(=O)O)CC3)c3cnccc3c2)c1.
What is the InChIKey of 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is UJFATSXAKMXUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)26-20-5-8-27(9-6-20)15-23(28)29/h1-4,7,10-12,14,20,26H,5-6,8-9,15H2,(H,28,29).
What are the key properties of 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid?
2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 386.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 67403874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).