4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

C28H34FN5O6 — CID 69157171

IUPAC4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCN(C)NC(=O)CCC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H22FN3O3.C6H12N2O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-8(2)7-5(9)3-4-6(10)11/h1-8,16H,9-14H2,(H,24,29);3-4H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyFEOVQJMYEWSQAL-UHFFFAOYSA-N
MW555.61 g/mol
LogP1.87
Rot. Bonds9

About 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione (PubChem CID 69157171) has the molecular formula C28H34FN5O6 and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
PubChem CID69157171
Molecular FormulaC28H34FN5O6
Molecular Weight555.61 g/mol
Exact Mass555.25
IUPAC Name4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCN(C)NC(=O)CCC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H22FN3O3.C6H12N2O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-8(2)7-5(9)3-4-6(10)11/h1-8,16H,9-14H2,(H,24,29);3-4H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyFEOVQJMYEWSQAL-UHFFFAOYSA-N
XLogP1.87
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione (CID 69157171) is 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione is CN(C)NC(=O)CCC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is FEOVQJMYEWSQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3.C6H12N2O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-8(2)7-5(9)3-4-6(10)11/h1-8,16H,9-14H2,(H,24,29);3-4H2,1-2H3,(H,7,9)(H,10,11).
What are the key properties of 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 555.61 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 69157171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).