1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid

C23H23N3O4 — CID 45433439

IUPAC1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCCn1nc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4/c1-2-26-20(27)18-11-7-6-10-17(18)19(24-26)21(28)25-14-12-23(13-15-25,22(29)30)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,29,30)
InChIKeyFNENNJQZBURKIL-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid

1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45433439) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID45433439
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCCn1nc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4/c1-2-26-20(27)18-11-7-6-10-17(18)19(24-26)21(28)25-14-12-23(13-15-25,22(29)30)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,29,30)
InChIKeyFNENNJQZBURKIL-UHFFFAOYSA-N
XLogP2.67
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630530
2-ethyl-4-(2-phenylpyrrolidine-1-carbonyl)phthalazin-1-one
CID 75459961
ethane;2-ethyl-4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171631020
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid (CID 45433439) is 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid is CCn1nc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is FNENNJQZBURKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-26-20(27)18-11-7-6-10-17(18)19(24-26)21(28)25-14-12-23(13-15-25,22(29)30)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,29,30).
What are the key properties of 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45433439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).