5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid

C21H19N3O3 — CID 167857391

IUPAC5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccccc2)CN(C(=O)c2nncc3ccccc23)C1
InChIInChI=1S/C21H19N3O3/c25-20(19-18-9-5-4-8-15(18)11-22-23-19)24-12-16(10-17(13-24)21(26)27)14-6-2-1-3-7-14/h1-9,11,16-17H,10,12-13H2,(H,26,27)
InChIKeyLBMFDFTYGZYXKI-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.96
Rot. Bonds3

About 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid

5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 167857391) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID167857391
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccccc2)CN(C(=O)c2nncc3ccccc23)C1
InChIInChI=1S/C21H19N3O3/c25-20(19-18-9-5-4-8-15(18)11-22-23-19)24-12-16(10-17(13-24)21(26)27)14-6-2-1-3-7-14/h1-9,11,16-17H,10,12-13H2,(H,26,27)
InChIKeyLBMFDFTYGZYXKI-UHFFFAOYSA-N
XLogP2.96
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenoxyacetyl)-5-phenylpiperidine-3-carboxylic acid
CID 42869303
3-(phthalazin-1-ylamino)cyclopentane-1-carboxylic acid
CID 66030980
1-[methyl(2-phenylethyl)carbamoyl]-5-phenylpiperidine-3-carboxylic acid
CID 69260657
(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid
CID 114085555
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
(3R,5R)-N-benzyl-1-(cyclopropanecarbonyl)-5-phenylpiperidine-3-carboxamide
CID 92994779
1-benzoyl-N-ethyl-5-phenylpiperidine-3-carboxamide
CID 46065014
(3S,5S)-N-benzyl-1-(cyclopropanecarbonyl)-5-phenylpiperidine-3-carboxamide
CID 92994782
(3R,5S)-1-benzoyl-N-ethyl-5-phenylpiperidine-3-carboxamide
CID 92994765
5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122119148
(8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-phthalazin-1-ylmethanone
CID 166339371
trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124778341

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid (CID 167857391) is 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid is O=C(O)C1CC(c2ccccc2)CN(C(=O)c2nncc3ccccc23)C1.
What is the InChIKey of 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is LBMFDFTYGZYXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(19-18-9-5-4-8-15(18)11-22-23-19)24-12-16(10-17(13-24)21(26)27)14-6-2-1-3-7-14/h1-9,11,16-17H,10,12-13H2,(H,26,27).
What are the key properties of 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid?
5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(phthalazine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 167857391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).