1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

C22H21N3O4 — CID 119168317

IUPAC1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H21N3O4/c26-19(15-25-20(27)18-9-5-4-6-16(18)14-23-25)24-12-10-22(11-13-24,21(28)29)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,28,29)
InChIKeyWNWVEYORNBRCJL-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168317) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168317
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H21N3O4/c26-19(15-25-20(27)18-9-5-4-6-16(18)14-23-25)24-12-10-22(11-13-24,21(28)29)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,28,29)
InChIKeyWNWVEYORNBRCJL-UHFFFAOYSA-N
XLogP2.04
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 95722112
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 95394967
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 99481238
2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 35706085
2-phenacylphthalazin-1-one
CID 60774188
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
CID 11245846
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136795
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one
CID 154570778
1-(2-naphthalen-1-yloxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433455
(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
CID 133068529

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (CID 119168317) is 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is O=C(Cn1ncc2ccccc2c1=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is WNWVEYORNBRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-19(15-25-20(27)18-9-5-4-6-16(18)14-23-25)24-12-10-22(11-13-24,21(28)29)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,28,29).
What are the key properties of 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).