methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate

C29H36N2O3 — CID 166635109

IUPACmethyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
SMILESCOC(=O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C29H36N2O3/c1-34-29(33)27-21(14-12-19-26(27)32)13-6-4-2-3-5-11-20-30-28-22-15-7-9-17-24(22)31-25-18-10-8-16-23(25)28/h7,9,12,14-15,17,19,32H,2-6,8,10-11,13,16,18,20H2,1H3,(H,30,31)
InChIKeyPDWLKJVPQVBZOR-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.60
Rot. Bonds11

About methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate

methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate (PubChem CID 166635109) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
PubChem CID166635109
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Namemethyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
SMILESCOC(=O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C29H36N2O3/c1-34-29(33)27-21(14-12-19-26(27)32)13-6-4-2-3-5-11-20-30-28-22-15-7-9-17-24(22)31-25-18-10-8-16-23(25)28/h7,9,12,14-15,17,19,32H,2-6,8,10-11,13,16,18,20H2,1H3,(H,30,31)
InChIKeyPDWLKJVPQVBZOR-UHFFFAOYSA-N
XLogP6.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
The IUPAC name of methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate (CID 166635109) is methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate is COC(=O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
The InChIKey is PDWLKJVPQVBZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-34-29(33)27-21(14-12-19-26(27)32)13-6-4-2-3-5-11-20-30-28-22-15-7-9-17-24(22)31-25-18-10-8-16-23(25)28/h7,9,12,14-15,17,19,32H,2-6,8,10-11,13,16,18,20H2,1H3,(H,30,31).
What are the key properties of methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate has a molecular weight of 460.62 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate is sourced from PubChem (CID 166635109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).