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

C26H25N5O4 — CID 12005211

IUPAC3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCOc1cccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C26H25N5O4/c1-35-22-9-5-8-20(16-22)30-25(27-24-11-10-21(31(33)34)17-23(24)26(30)32)18-28-12-14-29(15-13-28)19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3
InChIKeySUTJOPUMUNSBJL-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.62
Rot. Bonds6

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

3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 12005211) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID12005211
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCOc1cccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C26H25N5O4/c1-35-22-9-5-8-20(16-22)30-25(27-24-11-10-21(31(33)34)17-23(24)26(30)32)18-28-12-14-29(15-13-28)19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3
InChIKeySUTJOPUMUNSBJL-UHFFFAOYSA-N
XLogP3.62
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one (CID 12005211) is 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one is COc1cccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is SUTJOPUMUNSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-35-22-9-5-8-20(16-22)30-25(27-24-11-10-21(31(33)34)17-23(24)26(30)32)18-28-12-14-29(15-13-28)19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one?
3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 471.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 12005211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).