7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid

C16H21NO3 — CID 115008178

IUPAC7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)C1CCCCC1N2C
InChIInChI=1S/C16H21NO3/c1-17-13-6-4-3-5-11(13)15(16(18)19)12-9-10(20-2)7-8-14(12)17/h7-9,11,13,15H,3-6H2,1-2H3,(H,18,19)
InChIKeyXHFCYZQZEWRUAN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.87
Rot. Bonds2

About 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid

7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid (PubChem CID 115008178) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid
PubChem CID115008178
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)C1CCCCC1N2C
InChIInChI=1S/C16H21NO3/c1-17-13-6-4-3-5-11(13)15(16(18)19)12-9-10(20-2)7-8-14(12)17/h7-9,11,13,15H,3-6H2,1-2H3,(H,18,19)
InChIKeyXHFCYZQZEWRUAN-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-9-carboxylic acid
CID 115008080
8-methoxy-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 115007928
1-cyclopropyl-5-methoxy-2-methyl-2,3-dihydroindole-3-carboxylic acid
CID 22397482
6-methoxy-1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 115008152
8-methoxy-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-amine
CID 115008442
8-methoxy-5-methyl-1,3,4,4a,10,10a-hexahydrothiopyrano[4,3-b]quinolin-10-amine
CID 115008450
2-methoxy-5-methyl-6,10b-dihydro-5aH-indeno[2,1-b]indole
CID 167260146
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
7-methoxy-2-methyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 115007906
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid
CID 81300541
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid (CID 115008178) is 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid is COc1ccc2c(c1)C(C(=O)O)C1CCCCC1N2C.
What is the InChIKey of 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid?
The InChIKey is XHFCYZQZEWRUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-13-6-4-3-5-11(13)15(16(18)19)12-9-10(20-2)7-8-14(12)17/h7-9,11,13,15H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid?
7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 115008178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).