3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid

C25H25ClN2O4 — CID 22452918

IUPAC3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
SMILESCC(C)OC1=C(NC(Cc2ccc(Oc3nc(Cl)cc4ccccc34)cc2)C(=O)O)CC1
InChIInChI=1S/C25H25ClN2O4/c1-15(2)31-22-12-11-20(22)27-21(25(29)30)13-16-7-9-18(10-8-16)32-24-19-6-4-3-5-17(19)14-23(26)28-24/h3-10,14-15,21,27H,11-13H2,1-2H3,(H,29,30)
InChIKeyCCHVNIJCACKNKG-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.70
Rot. Bonds9

About 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid

3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid (PubChem CID 22452918) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
PubChem CID22452918
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
SMILESCC(C)OC1=C(NC(Cc2ccc(Oc3nc(Cl)cc4ccccc34)cc2)C(=O)O)CC1
InChIInChI=1S/C25H25ClN2O4/c1-15(2)31-22-12-11-20(22)27-21(25(29)30)13-16-7-9-18(10-8-16)32-24-19-6-4-3-5-17(19)14-23(26)28-24/h3-10,14-15,21,27H,11-13H2,1-2H3,(H,29,30)
InChIKeyCCHVNIJCACKNKG-UHFFFAOYSA-N
XLogP5.70
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
The IUPAC name of 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid (CID 22452918) is 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
The canonical SMILES for 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid is CC(C)OC1=C(NC(Cc2ccc(Oc3nc(Cl)cc4ccccc34)cc2)C(=O)O)CC1.
What is the InChIKey of 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
The InChIKey is CCHVNIJCACKNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-15(2)31-22-12-11-20(22)27-21(25(29)30)13-16-7-9-18(10-8-16)32-24-19-6-4-3-5-17(19)14-23(26)28-24/h3-10,14-15,21,27H,11-13H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid?
3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid has a molecular weight of 452.94 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid is sourced from PubChem (CID 22452918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).