6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde

C22H19NO4 — CID 166432650

IUPAC6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCc1c2c(nc3ccccc13)C(Oc1cc3c(cc1C=O)OCO3)CCC2
InChIInChI=1S/C22H19NO4/c1-13-15-5-2-3-7-17(15)23-22-16(13)6-4-8-18(22)27-19-10-21-20(25-12-26-21)9-14(19)11-24/h2-3,5,7,9-11,18H,4,6,8,12H2,1H3
InChIKeyDCTPXATVKINMTM-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.54
Rot. Bonds3

About 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde

6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 166432650) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde
PubChem CID166432650
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCc1c2c(nc3ccccc13)C(Oc1cc3c(cc1C=O)OCO3)CCC2
InChIInChI=1S/C22H19NO4/c1-13-15-5-2-3-7-17(15)23-22-16(13)6-4-8-18(22)27-19-10-21-20(25-12-26-21)9-14(19)11-24/h2-3,5,7,9-11,18H,4,6,8,12H2,1H3
InChIKeyDCTPXATVKINMTM-UHFFFAOYSA-N
XLogP4.54
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde (CID 166432650) is 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde is Cc1c2c(nc3ccccc13)C(Oc1cc3c(cc1C=O)OCO3)CCC2.
What is the InChIKey of 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is DCTPXATVKINMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-13-15-5-2-3-7-17(15)23-22-16(13)6-4-8-18(22)27-19-10-21-20(25-12-26-21)9-14(19)11-24/h2-3,5,7,9-11,18H,4,6,8,12H2,1H3.
What are the key properties of 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde?
6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 361.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9-methyl-1,2,3,4-tetrahydroacridin-4-yl)oxy]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 166432650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).