5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol

C20H20N4O3 — CID 1251267

IUPAC5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
InChIInChI=1S/C20H20N4O3/c25-20-15(13-18(24(26)27)17-7-4-8-21-19(17)20)14-22-9-11-23(12-10-22)16-5-2-1-3-6-16/h1-8,13,25H,9-12,14H2
InChIKeyRWSKCMWORGMGJE-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.17
Rot. Bonds4

About 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol

5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol (PubChem CID 1251267) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol
PubChem CID1251267
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
InChIInChI=1S/C20H20N4O3/c25-20-15(13-18(24(26)27)17-7-4-8-21-19(17)20)14-22-9-11-23(12-10-22)16-5-2-1-3-6-16/h1-8,13,25H,9-12,14H2
InChIKeyRWSKCMWORGMGJE-UHFFFAOYSA-N
XLogP3.17
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol?
The IUPAC name of 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol (CID 1251267) is 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol.
What is the SMILES notation for 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol?
The canonical SMILES for 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol is O=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12.
What is the InChIKey of 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol?
The InChIKey is RWSKCMWORGMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-20-15(13-18(24(26)27)17-7-4-8-21-19(17)20)14-22-9-11-23(12-10-22)16-5-2-1-3-6-16/h1-8,13,25H,9-12,14H2.
What are the key properties of 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol?
5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol has a molecular weight of 364.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol is sourced from PubChem (CID 1251267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).