2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid

C22H21ClN2O5 — CID 87818039

IUPAC2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid
SMILESCC(C)Oc1ccc2c(Cl)nc(C(=O)N(c3ccccc3)C(C)C(=O)O)c(O)c2c1
InChIInChI=1S/C22H21ClN2O5/c1-12(2)30-15-9-10-16-17(11-15)19(26)18(24-20(16)23)21(27)25(13(3)22(28)29)14-7-5-4-6-8-14/h4-13,26H,1-3H3,(H,28,29)
InChIKeyJJYKWJRRVGIYAB-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.50
Rot. Bonds6

About 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid

2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid (PubChem CID 87818039) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid
PubChem CID87818039
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid
SMILESCC(C)Oc1ccc2c(Cl)nc(C(=O)N(c3ccccc3)C(C)C(=O)O)c(O)c2c1
InChIInChI=1S/C22H21ClN2O5/c1-12(2)30-15-9-10-16-17(11-15)19(26)18(24-20(16)23)21(27)25(13(3)22(28)29)14-7-5-4-6-8-14/h4-13,26H,1-3H3,(H,28,29)
InChIKeyJJYKWJRRVGIYAB-UHFFFAOYSA-N
XLogP4.50
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.50
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 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid?
The IUPAC name of 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid (CID 87818039) is 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid.
What is the SMILES notation for 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid?
The canonical SMILES for 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid is CC(C)Oc1ccc2c(Cl)nc(C(=O)N(c3ccccc3)C(C)C(=O)O)c(O)c2c1.
What is the InChIKey of 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid?
The InChIKey is JJYKWJRRVGIYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12(2)30-15-9-10-16-17(11-15)19(26)18(24-20(16)23)21(27)25(13(3)22(28)29)14-7-5-4-6-8-14/h4-13,26H,1-3H3,(H,28,29).
What are the key properties of 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid?
2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid has a molecular weight of 428.87 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid is sourced from PubChem (CID 87818039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).