5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one

C28H33N3O3Se — CID 72724703

IUPAC5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one
SMILESCOc1cc2[se]n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c2cc1OC
InChIInChI=1S/C28H33N3O3Se/c1-33-24-17-21-26(18-25(24)34-2)35-31(28(21)32)16-10-4-3-9-15-29-27-19-11-5-7-13-22(19)30-23-14-8-6-12-20(23)27/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3,(H,29,30)
InChIKeyBGIOOSDXZCNZQT-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.18
Rot. Bonds10

About 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one

5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one (PubChem CID 72724703) has the molecular formula C28H33N3O3Se and a molecular weight of 538.55 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one
PubChem CID72724703
Molecular FormulaC28H33N3O3Se
Molecular Weight538.55 g/mol
Exact Mass539.17
IUPAC Name5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one
SMILESCOc1cc2[se]n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c2cc1OC
InChIInChI=1S/C28H33N3O3Se/c1-33-24-17-21-26(18-25(24)34-2)35-31(28(21)32)16-10-4-3-9-15-29-27-19-11-5-7-13-22(19)30-23-14-8-6-12-20(23)27/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3,(H,29,30)
InChIKeyBGIOOSDXZCNZQT-UHFFFAOYSA-N
XLogP5.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one (CID 72724703) is 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one is COc1cc2[se]n(CCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one?
The InChIKey is BGIOOSDXZCNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3Se/c1-33-24-17-21-26(18-25(24)34-2)35-31(28(21)32)16-10-4-3-9-15-29-27-19-11-5-7-13-22(19)30-23-14-8-6-12-20(23)27/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3,(H,29,30).
What are the key properties of 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one?
5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one has a molecular weight of 538.55 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 72724703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).