2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide

C26H25Cl2N3O4 — CID 21221668

IUPAC2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide
SMILESCN(C)C1CCc2oc3ccc(NC(=O)c4nccc5ccccc45)cc3c2C1.O=C(O)C(Cl)Cl
InChIInChI=1S/C24H23N3O2.C2H2Cl2O2/c1-27(2)17-8-10-22-20(14-17)19-13-16(7-9-21(19)29-22)26-24(28)23-18-6-4-3-5-15(18)11-12-25-23;3-1(4)2(5)6/h3-7,9,11-13,17H,8,10,14H2,1-2H3,(H,26,28);1H,(H,5,6)
InChIKeyIWOZWVCWMDZHCQ-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.53
Rot. Bonds4

About 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide

2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide (PubChem CID 21221668) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide
PubChem CID21221668
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide
SMILESCN(C)C1CCc2oc3ccc(NC(=O)c4nccc5ccccc45)cc3c2C1.O=C(O)C(Cl)Cl
InChIInChI=1S/C24H23N3O2.C2H2Cl2O2/c1-27(2)17-8-10-22-20(14-17)19-13-16(7-9-21(19)29-22)26-24(28)23-18-6-4-3-5-15(18)11-12-25-23;3-1(4)2(5)6/h3-7,9,11-13,17H,8,10,14H2,1-2H3,(H,26,28);1H,(H,5,6)
InChIKeyIWOZWVCWMDZHCQ-UHFFFAOYSA-N
XLogP5.53
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide (CID 21221668) is 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide is CN(C)C1CCc2oc3ccc(NC(=O)c4nccc5ccccc45)cc3c2C1.O=C(O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide?
The InChIKey is IWOZWVCWMDZHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C2H2Cl2O2/c1-27(2)17-8-10-22-20(14-17)19-13-16(7-9-21(19)29-22)26-24(28)23-18-6-4-3-5-15(18)11-12-25-23;3-1(4)2(5)6/h3-7,9,11-13,17H,8,10,14H2,1-2H3,(H,26,28);1H,(H,5,6).
What are the key properties of 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide?
2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;N-[8-(dimethylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 21221668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).