(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C22H21NO3 — CID 7272175

IUPAC(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESC#CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)N=C2CCCC(=O)C21
InChIInChI=1S/C22H21NO3/c1-2-13-26-19-12-4-3-7-14(19)20-21-15(8-5-10-17(21)24)23-16-9-6-11-18(25)22(16)20/h1,3-4,7,12,20-21H,5-6,8-11,13H2/t20-,21?/m0/s1
InChIKeySNFSLHHZRQPGMQ-BGERDNNASA-N
MW347.41 g/mol
LogP3.61
Rot. Bonds3

About (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 7272175) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID7272175
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESC#CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)N=C2CCCC(=O)C21
InChIInChI=1S/C22H21NO3/c1-2-13-26-19-12-4-3-7-14(19)20-21-15(8-5-10-17(21)24)23-16-9-6-11-18(25)22(16)20/h1,3-4,7,12,20-21H,5-6,8-11,13H2/t20-,21?/m0/s1
InChIKeySNFSLHHZRQPGMQ-BGERDNNASA-N
XLogP3.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione with MolForge

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Related Compounds

(9R)-9-[2-[(2-fluorophenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381240
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381157
(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7349256
9-[3-ethoxy-4-(2-hydroxyethoxy)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 78443637
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6919141
(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7317317
propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960661
pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089038
propan-2-yl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91513339

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 7272175) is (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is C#CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)N=C2CCCC(=O)C21.
What is the InChIKey of (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is SNFSLHHZRQPGMQ-BGERDNNASA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-13-26-19-12-4-3-7-14(19)20-21-15(8-5-10-17(21)24)23-16-9-6-11-18(25)22(16)20/h1,3-4,7,12,20-21H,5-6,8-11,13H2/t20-,21?/m0/s1.
What are the key properties of (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 347.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 7272175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).