amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium

C21H25N7O3+2 — CID 143764669

IUPACamino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium
SMILESN[N+](=O)C1=C([NH2+]CCCN2CCN(c3ccccn3)CC2)C(=O)c2ncccc2C1=O
InChIInChI=1S/C21H23N7O3/c22-28(31)19-18(21(30)17-15(20(19)29)5-3-8-24-17)25-9-4-10-26-11-13-27(14-12-26)16-6-1-2-7-23-16/h1-3,5-8H,4,9-14H2,(H2-,22,25,29,31)/p+2
InChIKeyKEUYYWXDMNOKHJ-UHFFFAOYSA-P
MW423.48 g/mol
LogP-0.50
Rot. Bonds7

About amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium

amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium (PubChem CID 143764669) has the molecular formula C21H25N7O3+2 and a molecular weight of 423.48 g/mol. Its IUPAC name is amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium.

Molecular Properties

Compound Nameamino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium
PubChem CID143764669
Molecular FormulaC21H25N7O3+2
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nameamino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium
SMILESN[N+](=O)C1=C([NH2+]CCCN2CCN(c3ccccn3)CC2)C(=O)c2ncccc2C1=O
InChIInChI=1S/C21H23N7O3/c22-28(31)19-18(21(30)17-15(20(19)29)5-3-8-24-17)25-9-4-10-26-11-13-27(14-12-26)16-6-1-2-7-23-16/h1-3,5-8H,4,9-14H2,(H2-,22,25,29,31)/p+2
InChIKeyKEUYYWXDMNOKHJ-UHFFFAOYSA-P
XLogP-0.50
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylamino]quinolin-6-yl]-oxoazanium
CID 143764670
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57085480
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
1-(2-hydroxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)hexan-1-one
CID 11131952

Frequently Asked Questions

What is the IUPAC name of amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium?
The IUPAC name of amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium (CID 143764669) is amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium.
What is the SMILES notation for amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium?
The canonical SMILES for amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium is N[N+](=O)C1=C([NH2+]CCCN2CCN(c3ccccn3)CC2)C(=O)c2ncccc2C1=O.
What is the InChIKey of amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium?
The InChIKey is KEUYYWXDMNOKHJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N7O3/c22-28(31)19-18(21(30)17-15(20(19)29)5-3-8-24-17)25-9-4-10-26-11-13-27(14-12-26)16-6-1-2-7-23-16/h1-3,5-8H,4,9-14H2,(H2-,22,25,29,31)/p+2.
What are the key properties of amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium?
amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium has a molecular weight of 423.48 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[5,8-dioxo-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propylazaniumyl]quinolin-6-yl]-oxoazanium is sourced from PubChem (CID 143764669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).