3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C22H17N3O4 — CID 16539244

IUPAC3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C(=O)Nc1cccc2ccccc12)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C22H17N3O4/c1-13(20(26)23-18-12-6-8-14-7-2-3-9-15(14)18)25-21(27)17-11-5-4-10-16(17)19(24-25)22(28)29/h2-13H,1H3,(H,23,26)(H,28,29)
InChIKeyRUNVVXKRYBOPRL-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.45
Rot. Bonds4

About 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539244) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539244
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C(=O)Nc1cccc2ccccc12)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C22H17N3O4/c1-13(20(26)23-18-12-6-8-14-7-2-3-9-15(14)18)25-21(27)17-11-5-4-10-16(17)19(24-25)22(28)29/h2-13H,1H3,(H,23,26)(H,28,29)
InChIKeyRUNVVXKRYBOPRL-UHFFFAOYSA-N
XLogP3.45
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16556553
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-ylpropanamide
CID 738623
N-naphthalen-1-yl-2-piperazin-1-ylpropanamide
CID 43089580

Frequently Asked Questions

What is the IUPAC name of 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16539244) is 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is CC(C(=O)Nc1cccc2ccccc12)n1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is RUNVVXKRYBOPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13(20(26)23-18-12-6-8-14-7-2-3-9-15(14)18)25-21(27)17-11-5-4-10-16(17)19(24-25)22(28)29/h2-13H,1H3,(H,23,26)(H,28,29).
What are the key properties of 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).