3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H23N3O4 — CID 16610998

IUPAC3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4/c1-15(17-11-12-17)25(13-16-7-3-2-4-8-16)20(27)14-26-22(28)19-10-6-5-9-18(19)21(24-26)23(29)30/h2-10,15,17H,11-14H2,1H3,(H,29,30)
InChIKeyALGIMOCTSQCSGF-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.92
Rot. Bonds7

About 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16610998) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16610998
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4/c1-15(17-11-12-17)25(13-16-7-3-2-4-8-16)20(27)14-26-22(28)19-10-6-5-9-18(19)21(24-26)23(29)30/h2-10,15,17H,11-14H2,1H3,(H,29,30)
InChIKeyALGIMOCTSQCSGF-UHFFFAOYSA-N
XLogP2.92
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16610998) is 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CC(C1CC1)N(Cc1ccccc1)C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is ALGIMOCTSQCSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15(17-11-12-17)25(13-16-7-3-2-4-8-16)20(27)14-26-22(28)19-10-6-5-9-18(19)21(24-26)23(29)30/h2-10,15,17H,11-14H2,1H3,(H,29,30).
What are the key properties of 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16610998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).