2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one

C27H31N3OSe — CID 72724700

About 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one

2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one (PubChem CID 72724700) has the molecular formula C27H31N3OSe and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one.

Molecular Properties

• Compound Name: 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one
• PubChem CID: 72724700
• Molecular Formula: C27H31N3OSe
• Molecular Weight: 492.53 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one
• SMILES: O=c1c2ccccc2[se]n1CCCCCCCNc1c2c(nc3ccccc13)CCCC2
• InChI: InChI=1S/C27H31N3OSe/c31-27-22-14-6-9-17-25(22)32-30(27)19-11-3-1-2-10-18-28-26-20-12-4-7-15-23(20)29-24-16-8-5-13-21(24)26/h4,6-7,9,12,14-15,17H,1-3,5,8,10-11,13,16,18-19H2,(H,28,29)
• InChIKey: DGOQVQGFMHBPPZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one?

The IUPAC name of 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one (CID 72724700) is 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one.

What is the SMILES notation for 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one?

The canonical SMILES for 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCCCCCCNc1c2c(nc3ccccc13)CCCC2.

What is the InChIKey of 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one?

The InChIKey is DGOQVQGFMHBPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OSe/c31-27-22-14-6-9-17-25(22)32-30(27)19-11-3-1-2-10-18-28-26-20-12-4-7-15-23(20)29-24-16-8-5-13-21(24)26/h4,6-7,9,12,14-15,17H,1-3,5,8,10-11,13,16,18-19H2,(H,28,29).

What are the key properties of 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one?

2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one has a molecular weight of 492.53 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 72724700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).