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

C24H25NO5 — CID 7080937

IUPAC(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](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/t22-/m0/s1
InChIKeyNFOKRLWPOPGLMD-QFIPXVFZSA-N
MW407.47 g/mol
LogP4.63
Rot. Bonds3

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

(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one (PubChem CID 7080937) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one.

Molecular Properties

Compound Name(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
PubChem CID7080937
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](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/t22-/m0/s1
InChIKeyNFOKRLWPOPGLMD-QFIPXVFZSA-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

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

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Related Compounds

(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879540
9-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 2952417
(10S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879559
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 42549341
(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553
(10S)-10-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879535
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1085042
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
The IUPAC name of (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one (CID 7080937) is (9S)-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 (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
The canonical SMILES for (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one is COc1cc2c(cc1OC)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
The InChIKey is NFOKRLWPOPGLMD-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one?
(9S)-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 (9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one is sourced from PubChem (CID 7080937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).