5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H24N4O5 — CID 139348450

IUPAC5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H24N4O5/c1-28(2)24(30)14-7-9-15(10-8-14)26-18-12-11-17(27-23(18)31-3)16-5-4-6-19-21(16)33-20(13-32-19)22(25)29/h4-12,20,26H,13H2,1-3H3,(H2,25,29)
InChIKeyGIUMQOOABMWVQH-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.83
Rot. Bonds6

About 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 139348450) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID139348450
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H24N4O5/c1-28(2)24(30)14-7-9-15(10-8-14)26-18-12-11-17(27-23(18)31-3)16-5-4-6-19-21(16)33-20(13-32-19)22(25)29/h4-12,20,26H,13H2,1-3H3,(H2,25,29)
InChIKeyGIUMQOOABMWVQH-UHFFFAOYSA-N
XLogP2.83
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 139348450) is 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GIUMQOOABMWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-28(2)24(30)14-7-9-15(10-8-14)26-18-12-11-17(27-23(18)31-3)16-5-4-6-19-21(16)33-20(13-32-19)22(25)29/h4-12,20,26H,13H2,1-3H3,(H2,25,29).
What are the key properties of 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(dimethylcarbamoyl)anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 139348450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).