4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline

C23H27N7O3 — CID 70099558

IUPAC4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline
SMILESCOc1ccccc1C1CNCCN1c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C23H27N7O3/c1-33-22-5-3-2-4-16(22)21-14-25-8-11-29(21)23-17-12-20(30(31)32)19(13-18(17)26-15-27-23)28-9-6-24-7-10-28/h2-5,12-13,15,21,24-25H,6-11,14H2,1H3
InChIKeyFHQZPDUCGIGVQP-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.11
Rot. Bonds5

About 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline

4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline (PubChem CID 70099558) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline
PubChem CID70099558
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline
SMILESCOc1ccccc1C1CNCCN1c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C23H27N7O3/c1-33-22-5-3-2-4-16(22)21-14-25-8-11-29(21)23-17-12-20(30(31)32)19(13-18(17)26-15-27-23)28-9-6-24-7-10-28/h2-5,12-13,15,21,24-25H,6-11,14H2,1H3
InChIKeyFHQZPDUCGIGVQP-UHFFFAOYSA-N
XLogP2.11
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline?
The IUPAC name of 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline (CID 70099558) is 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline?
The canonical SMILES for 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline is COc1ccccc1C1CNCCN1c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12.
What is the InChIKey of 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline?
The InChIKey is FHQZPDUCGIGVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-33-22-5-3-2-4-16(22)21-14-25-8-11-29(21)23-17-12-20(30(31)32)19(13-18(17)26-15-27-23)28-9-6-24-7-10-28/h2-5,12-13,15,21,24-25H,6-11,14H2,1H3.
What are the key properties of 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline?
4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline has a molecular weight of 449.52 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline is sourced from PubChem (CID 70099558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).