9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one

C24H25NO5 — CID 3244641

IUPAC9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
SMILESCOc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H25NO5/c1-24(2)10-16-23(17(26)11-24)22(13-5-6-18-21(7-13)30-12-29-18)14-8-19(27-3)20(28-4)9-15(14)25-16/h5-9,22,25H,10-12H2,1-4H3
InChIKeyNFOKRLWPOPGLMD-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.63
Rot. Bonds3

About 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one (PubChem CID 3244641) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
PubChem CID3244641
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
SMILESCOc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H25NO5/c1-24(2)10-16-23(17(26)11-24)22(13-5-6-18-21(7-13)30-12-29-18)14-8-19(27-3)20(28-4)9-15(14)25-16/h5-9,22,25H,10-12H2,1-4H3
InChIKeyNFOKRLWPOPGLMD-UHFFFAOYSA-N
XLogP4.63
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one (CID 3244641) is 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one is COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
The InChIKey is NFOKRLWPOPGLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-24(2)10-16-23(17(26)11-24)22(13-5-6-18-21(7-13)30-12-29-18)14-8-19(27-3)20(28-4)9-15(14)25-16/h5-9,22,25H,10-12H2,1-4H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one has a molecular weight of 407.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one is sourced from PubChem (CID 3244641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).