bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine

C38H38N6O6 — CID 3053641

IUPACbis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
SMILESC1CNCCN1.O=C(O)CCn1c(-c2ccccc2)nc2ccccc2c1=O.O=C(O)CCn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/2C17H14N2O3.C4H10N2/c2*20-15(21)10-11-19-16(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)17(19)22;1-2-6-4-3-5-1/h2*1-9H,10-11H2,(H,20,21);5-6H,1-4H2
InChIKeyPHPRFZIYXBSTDQ-UHFFFAOYSA-N
MW674.76 g/mol
LogP4.26
Rot. Bonds8

About bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine

bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine (PubChem CID 3053641) has the molecular formula C38H38N6O6 and a molecular weight of 674.76 g/mol. Its IUPAC name is bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine.

Molecular Properties

Compound Namebis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
PubChem CID3053641
Molecular FormulaC38H38N6O6
Molecular Weight674.76 g/mol
Exact Mass674.29
IUPAC Namebis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
SMILESC1CNCCN1.O=C(O)CCn1c(-c2ccccc2)nc2ccccc2c1=O.O=C(O)CCn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/2C17H14N2O3.C4H10N2/c2*20-15(21)10-11-19-16(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)17(19)22;1-2-6-4-3-5-1/h2*1-9H,10-11H2,(H,20,21);5-6H,1-4H2
InChIKeyPHPRFZIYXBSTDQ-UHFFFAOYSA-N
XLogP4.26
TPSA168.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.76
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
CID 3055153
3-[2-(4-hydroxyphenyl)ethyl]-2-phenylquinazolin-4-one
CID 142893421
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931
[4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate
CID 171345321
3-(6-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)propanoic acid
CID 82061511
3-[4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]propanoic acid
CID 71563908
3-[3-(diethylamino)propyl]-2-phenylquinazolin-4-one
CID 23736145
3-[2-(ethylamino)ethyl]-2-(4-methylphenyl)quinazolin-4-one
CID 22484643
N-(4-oxo-2-phenylquinazolin-3-yl)-2-piperazin-1-ylacetamide
CID 122208556

Frequently Asked Questions

What is the IUPAC name of bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine?
The IUPAC name of bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine (CID 3053641) is bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine.
What is the SMILES notation for bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine?
The canonical SMILES for bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine is C1CNCCN1.O=C(O)CCn1c(-c2ccccc2)nc2ccccc2c1=O.O=C(O)CCn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine?
The InChIKey is PHPRFZIYXBSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N2O3.C4H10N2/c2*20-15(21)10-11-19-16(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)17(19)22;1-2-6-4-3-5-1/h2*1-9H,10-11H2,(H,20,21);5-6H,1-4H2.
What are the key properties of bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine?
bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine has a molecular weight of 674.76 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine is sourced from PubChem (CID 3053641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).