3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C21H26N2O5 — CID 25400559

IUPAC3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C21H26N2O5/c1-12(2)14-9-8-13(3)10-17(14)28-18(24)11-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)27/h4-7,12-14,17H,8-11H2,1-3H3,(H,26,27)/t13-,14-,17+/m1/s1
InChIKeyMYJKKQKKPCSTAA-CPUCHLNUSA-N
MW386.45 g/mol
LogP3.10
Rot. Bonds5

About 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 25400559) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID25400559
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C21H26N2O5/c1-12(2)14-9-8-13(3)10-17(14)28-18(24)11-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)27/h4-7,12-14,17H,8-11H2,1-3H3,(H,26,27)/t13-,14-,17+/m1/s1
InChIKeyMYJKKQKKPCSTAA-CPUCHLNUSA-N
XLogP3.10
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetate
CID 55441539
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 6541184
(5-methyl-2-propan-2-ylcyclohexyl) 2-(5-carbamoyltetrazol-2-yl)acetate
CID 126829772
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 25400559) is 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is MYJKKQKKPCSTAA-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-12(2)14-9-8-13(3)10-17(14)28-18(24)11-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)27/h4-7,12-14,17H,8-11H2,1-3H3,(H,26,27)/t13-,14-,17+/m1/s1.
What are the key properties of 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 25400559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).