5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid

C23H23N5O5 — CID 4860866

IUPAC5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C23H23N5O5/c29-20(7-4-8-21(30)31)26-11-13-27(14-12-26)23-24-19-10-9-17(28(32)33)15-18(19)22(25-23)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,30,31)
InChIKeyODQBGKCDCIGOIK-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.11
Rot. Bonds7

About 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid

5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 4860866) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
PubChem CID4860866
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C23H23N5O5/c29-20(7-4-8-21(30)31)26-11-13-27(14-12-26)23-24-19-10-9-17(28(32)33)15-18(19)22(25-23)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,30,31)
InChIKeyODQBGKCDCIGOIK-UHFFFAOYSA-N
XLogP3.11
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
CID 4755551
(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 1420706
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663
2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
CID 14614959

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid (CID 4860866) is 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is ODQBGKCDCIGOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c29-20(7-4-8-21(30)31)26-11-13-27(14-12-26)23-24-19-10-9-17(28(32)33)15-18(19)22(25-23)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,30,31).
What are the key properties of 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid?
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 449.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 4860866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).