2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one

C25H29N5O4 — CID 42715232

IUPAC2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
SMILESCCCn1c(C(CC)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C25H29N5O4/c1-3-13-29-23(26-21-8-6-5-7-20(21)25(29)32)22(4-2)27-14-16-28(17-15-27)24(31)18-9-11-19(12-10-18)30(33)34/h5-12,22H,3-4,13-17H2,1-2H3
InChIKeyXKEALYHBDCNVCE-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.62
Rot. Bonds7

About 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one

2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one (PubChem CID 42715232) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
PubChem CID42715232
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
SMILESCCCn1c(C(CC)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C25H29N5O4/c1-3-13-29-23(26-21-8-6-5-7-20(21)25(29)32)22(4-2)27-14-16-28(17-15-27)24(31)18-9-11-19(12-10-18)30(33)34/h5-12,22H,3-4,13-17H2,1-2H3
InChIKeyXKEALYHBDCNVCE-UHFFFAOYSA-N
XLogP3.62
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
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

2-[1-[4-(2,2-dichloroacetyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715229
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42657432
2-[(1R)-1-piperazin-1-ylpropyl]-3-propylquinazolin-4-one
CID 769728
2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
CID 42714784
3-(2-methoxyethyl)-2-[1-(4-propanoylpiperazin-1-yl)propyl]quinazolin-4-one
CID 42714988
N-butyl-4-nitro-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713290
3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780
2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 42717280
2-[1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
CID 42714771
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42717155
3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 42715002
2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one (CID 42715232) is 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one is CCCn1c(C(CC)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one?
The InChIKey is XKEALYHBDCNVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-3-13-29-23(26-21-8-6-5-7-20(21)25(29)32)22(4-2)27-14-16-28(17-15-27)24(31)18-9-11-19(12-10-18)30(33)34/h5-12,22H,3-4,13-17H2,1-2H3.
What are the key properties of 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one?
2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one has a molecular weight of 463.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 42715232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).