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

C30H38N2O3 — CID 166629766

IUPACmethyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
SMILESCOC(=O)c1c(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cccc1OC
InChIInChI=1S/C30H38N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h8,10,13,15-16,18,20H,3-7,9,11-12,14,17,19,21H2,1-2H3,(H,31,32)
InChIKeyOWFPUTJZUAQYFR-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.90
Rot. Bonds12

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

methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate (PubChem CID 166629766) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
PubChem CID166629766
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Namemethyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
SMILESCOC(=O)c1c(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cccc1OC
InChIInChI=1S/C30H38N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h8,10,13,15-16,18,20H,3-7,9,11-12,14,17,19,21H2,1-2H3,(H,31,32)
InChIKeyOWFPUTJZUAQYFR-UHFFFAOYSA-N
XLogP6.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.90
H-Bond Donors ≤ 51
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-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
The IUPAC name of methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate (CID 166629766) is methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
The canonical SMILES for methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate is COC(=O)c1c(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cccc1OC.
What is the InChIKey of methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
The InChIKey is OWFPUTJZUAQYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h8,10,13,15-16,18,20H,3-7,9,11-12,14,17,19,21H2,1-2H3,(H,31,32).
What are the key properties of methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate?
methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate has a molecular weight of 474.65 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate is sourced from PubChem (CID 166629766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).