3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid

C24H25N3O3 — CID 142278514

IUPAC3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid
SMILESCc1cc(C)cc(-c2cccc3ncnc(N4CCCC(C(=O)CC(=O)O)C4)c23)c1
InChIInChI=1S/C24H25N3O3/c1-15-9-16(2)11-18(10-15)19-6-3-7-20-23(19)24(26-14-25-20)27-8-4-5-17(13-27)21(28)12-22(29)30/h3,6-7,9-11,14,17H,4-5,8,12-13H2,1-2H3,(H,29,30)
InChIKeyHHMZRMOOAWIVAC-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.17
Rot. Bonds5

About 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid

3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid (PubChem CID 142278514) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid
PubChem CID142278514
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid
SMILESCc1cc(C)cc(-c2cccc3ncnc(N4CCCC(C(=O)CC(=O)O)C4)c23)c1
InChIInChI=1S/C24H25N3O3/c1-15-9-16(2)11-18(10-15)19-6-3-7-20-23(19)24(26-14-25-20)27-8-4-5-17(13-27)21(28)12-22(29)30/h3,6-7,9-11,14,17H,4-5,8,12-13H2,1-2H3,(H,29,30)
InChIKeyHHMZRMOOAWIVAC-UHFFFAOYSA-N
XLogP4.17
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-fluorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220206
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
(3S)-1-[5-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220216
1-(5-naphthalen-2-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210616
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide
CID 134210536
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
CID 134220274
1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278618
1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134210570
1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220246
1-(5-piperidin-1-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134220212
(3R)-N-(cyclopropylmethyl)-1-(5-methylquinazolin-4-yl)piperidine-3-carboxamide
CID 96566820

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid (CID 142278514) is 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid is Cc1cc(C)cc(-c2cccc3ncnc(N4CCCC(C(=O)CC(=O)O)C4)c23)c1.
What is the InChIKey of 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid?
The InChIKey is HHMZRMOOAWIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15-9-16(2)11-18(10-15)19-6-3-7-20-23(19)24(26-14-25-20)27-8-4-5-17(13-27)21(28)12-22(29)30/h3,6-7,9-11,14,17H,4-5,8,12-13H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid?
3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid is sourced from PubChem (CID 142278514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).