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

C27H31N5O5 — CID 139347894

IUPAC5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1Nc1ccc(CNCC2COCCN2)cc1
InChIInChI=1S/C27H31N5O5/c1-34-27-22(31-18-7-5-17(6-8-18)13-29-14-19-15-35-12-11-30-19)10-9-21(32-27)20-3-2-4-23-25(20)37-24(16-36-23)26(28)33/h2-10,19,24,29-31H,11-16H2,1H3,(H2,28,33)
InChIKeyHKWWEXGYRUXMLX-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.20
Rot. Bonds9

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

5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 139347894) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID139347894
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1Nc1ccc(CNCC2COCCN2)cc1
InChIInChI=1S/C27H31N5O5/c1-34-27-22(31-18-7-5-17(6-8-18)13-29-14-19-15-35-12-11-30-19)10-9-21(32-27)20-3-2-4-23-25(20)37-24(16-36-23)26(28)33/h2-10,19,24,29-31H,11-16H2,1H3,(H2,28,33)
InChIKeyHKWWEXGYRUXMLX-UHFFFAOYSA-N
XLogP2.20
TPSA128.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 139347894) is 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1Nc1ccc(CNCC2COCCN2)cc1.
What is the InChIKey of 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HKWWEXGYRUXMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-34-27-22(31-18-7-5-17(6-8-18)13-29-14-19-15-35-12-11-30-19)10-9-21(32-27)20-3-2-4-23-25(20)37-24(16-36-23)26(28)33/h2-10,19,24,29-31H,11-16H2,1H3,(H2,28,33).
What are the key properties of 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-5-[4-[(morpholin-3-ylmethylamino)methyl]anilino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 139347894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).