(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C27H27NO3 — CID 7381157

IUPAC(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESCc1ccc(COc2cccc([C@H]3C4=C(CCCC4=O)N=C4CCCC(=O)C43)c2)cc1
InChIInChI=1S/C27H27NO3/c1-17-11-13-18(14-12-17)16-31-20-6-2-5-19(15-20)25-26-21(7-3-9-23(26)29)28-22-8-4-10-24(30)27(22)25/h2,5-6,11-15,25-26H,3-4,7-10,16H2,1H3/t25-,26?/m1/s1
InChIKeyTVEMOFMMIXODRP-DCWQJPKNSA-N
MW413.52 g/mol
LogP5.49
Rot. Bonds4

About (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 7381157) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID7381157
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESCc1ccc(COc2cccc([C@H]3C4=C(CCCC4=O)N=C4CCCC(=O)C43)c2)cc1
InChIInChI=1S/C27H27NO3/c1-17-11-13-18(14-12-17)16-31-20-6-2-5-19(15-20)25-26-21(7-3-9-23(26)29)28-22-8-4-10-24(30)27(22)25/h2,5-6,11-15,25-26H,3-4,7-10,16H2,1H3/t25-,26?/m1/s1
InChIKeyTVEMOFMMIXODRP-DCWQJPKNSA-N
XLogP5.49
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione with MolForge

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Related Compounds

(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7317317
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7272175
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6919141
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
(9R)-9-[2-[(2-fluorophenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381240
2-ethylsulfanyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696218
4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91195745
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102642
2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102643
(4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 7368098
(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6964277
2-phenylethyl (4S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967703

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 7381157) is (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is Cc1ccc(COc2cccc([C@H]3C4=C(CCCC4=O)N=C4CCCC(=O)C43)c2)cc1.
What is the InChIKey of (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is TVEMOFMMIXODRP-DCWQJPKNSA-N. The full InChI is InChI=1S/C27H27NO3/c1-17-11-13-18(14-12-17)16-31-20-6-2-5-19(15-20)25-26-21(7-3-9-23(26)29)28-22-8-4-10-24(30)27(22)25/h2,5-6,11-15,25-26H,3-4,7-10,16H2,1H3/t25-,26?/m1/s1.
What are the key properties of (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 413.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 7381157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).