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

C19H23N3O4 — CID 16539250

IUPAC3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C(=O)NCC1CCCCC1)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4/c1-12(17(23)20-11-13-7-3-2-4-8-13)22-18(24)15-10-6-5-9-14(15)16(21-22)19(25)26/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,20,23)(H,25,26)
InChIKeyWBZCSLHNJBQCPL-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.35
Rot. Bonds5

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

3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539250) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539250
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C(=O)NCC1CCCCC1)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4/c1-12(17(23)20-11-13-7-3-2-4-8-13)22-18(24)15-10-6-5-9-14(15)16(21-22)19(25)26/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,20,23)(H,25,26)
InChIKeyWBZCSLHNJBQCPL-UHFFFAOYSA-N
XLogP2.35
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627397
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
N-cyclohexyl-2-(1-oxo-4-phenylphthalazin-2-yl)propanamide
CID 11291808
N-(cyclohexylmethyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122279060
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
(2R)-2-[5-amino-3-(5-methylfuran-2-yl)-6-oxopyridazin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 51496401
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16539250) is 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is CC(C(=O)NCC1CCCCC1)n1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is WBZCSLHNJBQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12(17(23)20-11-13-7-3-2-4-8-13)22-18(24)15-10-6-5-9-14(15)16(21-22)19(25)26/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).