4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid

C23H24N4O3 — CID 1069549

IUPAC4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1ccc2nc(N3CCN(C(=O)CCC(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C23H24N4O3/c1-16-7-8-19-18(15-16)22(17-5-3-2-4-6-17)25-23(24-19)27-13-11-26(12-14-27)20(28)9-10-21(29)30/h2-8,15H,9-14H2,1H3,(H,29,30)
InChIKeyBMXHBXKMOZSMBV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.12
Rot. Bonds5

About 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 1069549) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID1069549
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1ccc2nc(N3CCN(C(=O)CCC(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C23H24N4O3/c1-16-7-8-19-18(15-16)22(17-5-3-2-4-6-17)25-23(24-19)27-13-11-26(12-14-27)20(28)9-10-21(29)30/h2-8,15H,9-14H2,1H3,(H,29,30)
InChIKeyBMXHBXKMOZSMBV-UHFFFAOYSA-N
XLogP3.12
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid (CID 1069549) is 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid is Cc1ccc2nc(N3CCN(C(=O)CCC(=O)O)CC3)nc(-c3ccccc3)c2c1.
What is the InChIKey of 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is BMXHBXKMOZSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-7-8-19-18(15-16)22(17-5-3-2-4-6-17)25-23(24-19)27-13-11-26(12-14-27)20(28)9-10-21(29)30/h2-8,15H,9-14H2,1H3,(H,29,30).
What are the key properties of 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1069549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).