3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C19H26N2O3 — CID 78850673

IUPAC3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCCC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C19H26N2O3/c1-13(2)12-21-17(22)15-9-7-6-8-14(15)16(20-21)18(23)24-11-10-19(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyIDHUUNUZRKKQNE-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.65
Rot. Bonds5

About 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 78850673) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID78850673
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCCC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C19H26N2O3/c1-13(2)12-21-17(22)15-9-7-6-8-14(15)16(20-21)18(23)24-11-10-19(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyIDHUUNUZRKKQNE-UHFFFAOYSA-N
XLogP3.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325221
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946867
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 111596732
(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 4815697
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 110002505

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 78850673) is 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCCC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is IDHUUNUZRKKQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(2)12-21-17(22)15-9-7-6-8-14(15)16(20-21)18(23)24-11-10-19(3,4)5/h6-9,13H,10-12H2,1-5H3.
What are the key properties of 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 78850673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).