3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one

C27H27N5O5 — CID 24761399

IUPAC3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIInChI=1S/C27H27N5O5/c1-36-21-9-11-24(25(17-21)37-2)31-26(28-23-10-8-20(32(34)35)16-22(23)27(31)33)18-29-12-14-30(15-13-29)19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyRDHXKGALOHFPIQ-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.63
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one

3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 24761399) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID24761399
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIInChI=1S/C27H27N5O5/c1-36-21-9-11-24(25(17-21)37-2)31-26(28-23-10-8-20(32(34)35)16-22(23)27(31)33)18-29-12-14-30(15-13-29)19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyRDHXKGALOHFPIQ-UHFFFAOYSA-N
XLogP3.63
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one (CID 24761399) is 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one is COc1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is RDHXKGALOHFPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-36-21-9-11-24(25(17-21)37-2)31-26(28-23-10-8-20(32(34)35)16-22(23)27(31)33)18-29-12-14-30(15-13-29)19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 501.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 24761399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).