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

C26H29NO4 — CID 17060617

IUPAC8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C26H29NO4/c1-4-9-29-17-7-5-16(6-8-17)24-18-12-22-23(31-11-10-30-22)13-19(18)27-20-14-26(2,3)15-21(28)25(20)24/h5-8,12-13,24,27H,4,9-11,14-15H2,1-3H3
InChIKeyOIHNVHAGGTTWPX-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.45
Rot. Bonds4

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

8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (PubChem CID 17060617) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.

Molecular Properties

Compound Name8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
PubChem CID17060617
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C26H29NO4/c1-4-9-29-17-7-5-16(6-8-17)24-18-12-22-23(31-11-10-30-22)13-19(18)27-20-14-26(2,3)15-21(28)25(20)24/h5-8,12-13,24,27H,4,9-11,14-15H2,1-3H3
InChIKeyOIHNVHAGGTTWPX-UHFFFAOYSA-N
XLogP5.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8,8-dimethyl-11-(4-propoxyphenyl)-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-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 2972061
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
(9S)-9-(4-propoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 7263181
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(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
2-[2-[(10S)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydro-[1,3]dioxolo[4,5-b]acridin-10-yl]phenoxy]acetic acid
CID 27879609
(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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-11-(4-propoxyphenyl)-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-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (CID 17060617) is 8,8-dimethyl-11-(4-propoxyphenyl)-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-propoxyphenyl)-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-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1.
What is the InChIKey of 8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The InChIKey is OIHNVHAGGTTWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-4-9-29-17-7-5-16(6-8-17)24-18-12-22-23(31-11-10-30-22)13-19(18)27-20-14-26(2,3)15-21(28)25(20)24/h5-8,12-13,24,27H,4,9-11,14-15H2,1-3H3.
What are the key properties of 8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one has a molecular weight of 419.52 g/mol, XLogP of 5.45, 4 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-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is sourced from PubChem (CID 17060617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).