8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one

C24H25NO3S — CID 2972061

IUPAC8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C24H25NO3S/c1-24(2)12-18-23(19(26)13-24)22(14-4-6-15(29-3)7-5-14)16-10-20-21(11-17(16)25-18)28-9-8-27-20/h4-7,10-11,22,25H,8-9,12-13H2,1-3H3
InChIKeyWVDQCUVLXORSET-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.38
Rot. Bonds2

About 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one

8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (PubChem CID 2972061) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.

Molecular Properties

Compound Name8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
PubChem CID2972061
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C24H25NO3S/c1-24(2)12-18-23(19(26)13-24)22(14-4-6-15(29-3)7-5-14)16-10-20-21(11-17(16)25-18)28-9-8-27-20/h4-7,10-11,22,25H,8-9,12-13H2,1-3H3
InChIKeyWVDQCUVLXORSET-UHFFFAOYSA-N
XLogP5.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one with MolForge

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Related Compounds

11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 17060617
(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)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879540
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 7080937
(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
(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879470
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
(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
(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248810

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The IUPAC name of 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (CID 2972061) is 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.
What is the SMILES notation for 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The canonical SMILES for 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is CSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1.
What is the InChIKey of 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The InChIKey is WVDQCUVLXORSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-24(2)12-18-23(19(26)13-24)22(14-4-6-15(29-3)7-5-14)16-10-20-21(11-17(16)25-18)28-9-8-27-20/h4-7,10-11,22,25H,8-9,12-13H2,1-3H3.
What are the key properties of 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one has a molecular weight of 407.54 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is sourced from PubChem (CID 2972061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).