2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid

C26H26N2O4 — CID 72736342

IUPAC2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CC3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C26H26N2O4/c29-23(14-17-6-2-1-3-7-17)28-20-12-10-18(11-13-20)26(32)25-22-9-5-4-8-21(22)19(16-27-25)15-24(30)31/h4-5,8-13,16-17H,1-3,6-7,14-15H2,(H,28,29)(H,30,31)
InChIKeyDEASDPOUKDUMLS-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.00
Rot. Bonds7

About 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72736342) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72736342
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CC3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C26H26N2O4/c29-23(14-17-6-2-1-3-7-17)28-20-12-10-18(11-13-20)26(32)25-22-9-5-4-8-21(22)19(16-27-25)15-24(30)31/h4-5,8-13,16-17H,1-3,6-7,14-15H2,(H,28,29)(H,30,31)
InChIKeyDEASDPOUKDUMLS-UHFFFAOYSA-N
XLogP5.00
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 72736342) is 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CC3CCCCC3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is DEASDPOUKDUMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-23(14-17-6-2-1-3-7-17)28-20-12-10-18(11-13-20)26(32)25-22-9-5-4-8-21(22)19(16-27-25)15-24(30)31/h4-5,8-13,16-17H,1-3,6-7,14-15H2,(H,28,29)(H,30,31).
What are the key properties of 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72736342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).