3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid

C21H21N3O4 — CID 175387948

IUPAC3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid
SMILESCc1ccc(-c2nnc(OC3CCCN(C(=O)O)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C21H21N3O4/c1-13-8-9-17(18(25)11-13)19-15-6-2-3-7-16(15)20(23-22-19)28-14-5-4-10-24(12-14)21(26)27/h2-3,6-9,11,14,25H,4-5,10,12H2,1H3,(H,26,27)
InChIKeyKGTGKQRTVRMTJV-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.83
Rot. Bonds3

About 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid

3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid (PubChem CID 175387948) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid
PubChem CID175387948
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid
SMILESCc1ccc(-c2nnc(OC3CCCN(C(=O)O)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C21H21N3O4/c1-13-8-9-17(18(25)11-13)19-15-6-2-3-7-16(15)20(23-22-19)28-14-5-4-10-24(12-14)21(26)27/h2-3,6-9,11,14,25H,4-5,10,12H2,1H3,(H,26,27)
InChIKeyKGTGKQRTVRMTJV-UHFFFAOYSA-N
XLogP3.83
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenoxy)piperidine-1-carboxylic acid
CID 175309673
(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175504895
3-(7-carbamoyl-6-hydroxy-2-methylquinolin-4-yl)oxypiperidine-1-carboxylic acid
CID 126573613
5-methyl-2-[4-(1-piperidin-3-ylethyl)phthalazin-1-yl]phenol
CID 170226442
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226419
3-(2-carboxy-5-fluorophenoxy)piperidine-1-carboxylic acid
CID 122512313
(3-ethoxypiperidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 54983413
2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922
[3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-phenylmethanone
CID 91628252
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid (CID 175387948) is 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid is Cc1ccc(-c2nnc(OC3CCCN(C(=O)O)C3)c3ccccc23)c(O)c1.
What is the InChIKey of 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is KGTGKQRTVRMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-8-9-17(18(25)11-13)19-15-6-2-3-7-16(15)20(23-22-19)28-14-5-4-10-24(12-14)21(26)27/h2-3,6-9,11,14,25H,4-5,10,12H2,1H3,(H,26,27).
What are the key properties of 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid?
3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 175387948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).