tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate

C22H20Cl2N2O3 — CID 18698283

IUPACtert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CNc1ccccc1C(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C22H20Cl2N2O3/c1-22(2,3)29-19(27)12-25-18-7-5-4-6-15(18)20(28)13-8-9-14-16(10-13)21(24)26-11-17(14)23/h4-11,25H,12H2,1-3H3
InChIKeyIEJNSVKBMANLGN-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate

tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate (PubChem CID 18698283) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate
PubChem CID18698283
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Nametert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CNc1ccccc1C(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C22H20Cl2N2O3/c1-22(2,3)29-19(27)12-25-18-7-5-4-6-15(18)20(28)13-8-9-14-16(10-13)21(24)26-11-17(14)23/h4-11,25H,12H2,1-3H3
InChIKeyIEJNSVKBMANLGN-UHFFFAOYSA-N
XLogP5.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate (CID 18698283) is tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate is CC(C)(C)OC(=O)CNc1ccccc1C(=O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate?
The InChIKey is IEJNSVKBMANLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-22(2,3)29-19(27)12-25-18-7-5-4-6-15(18)20(28)13-8-9-14-16(10-13)21(24)26-11-17(14)23/h4-11,25H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate?
tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate has a molecular weight of 431.32 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,4-dichloroisoquinoline-7-carbonyl)anilino]acetate is sourced from PubChem (CID 18698283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).