[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium

C24H28N5O5+ — CID 143765015

IUPAC[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium
SMILESCOC(=O)c1ccc(N2CCN(CCN([NH2+]O)C3=C(N)C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H27N5O5/c1-34-24(32)16-6-8-17(9-7-16)28-13-10-27(11-14-28)12-15-29(26-33)21-20(25)22(30)18-4-2-3-5-19(18)23(21)31/h2-9,26,33H,10-15,25H2,1H3/p+1
InChIKeyJLXAHQJDERAQLK-UHFFFAOYSA-O
MW466.52 g/mol
LogP0.01
Rot. Bonds7

About [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium

[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium (PubChem CID 143765015) has the molecular formula C24H28N5O5+ and a molecular weight of 466.52 g/mol. Its IUPAC name is [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium.

Molecular Properties

Compound Name[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium
PubChem CID143765015
Molecular FormulaC24H28N5O5+
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium
SMILESCOC(=O)c1ccc(N2CCN(CCN([NH2+]O)C3=C(N)C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H27N5O5/c1-34-24(32)16-6-8-17(9-7-16)28-13-10-27(11-14-28)12-15-29(26-33)21-20(25)22(30)18-4-2-3-5-19(18)23(21)31/h2-9,26,33H,10-15,25H2,1H3/p+1
InChIKeyJLXAHQJDERAQLK-UHFFFAOYSA-O
XLogP0.01
TPSA133.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium with MolForge

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Related Compounds

methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 143764711
2-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]ethyl 4-morpholin-4-ylbenzoate;methoxyazanium
CID 143765036
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
CID 143764592
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
methyl 4-[4-[3-(1-oxido-3,8-dioxo-1H-diazeto[3,4-g]quinazolin-1-ium-2-yl)propyl]piperazin-1-yl]benzoate
CID 130182484
methyl 4-[4-[(2-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113907
methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate
CID 56890848

Frequently Asked Questions

What is the IUPAC name of [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium?
The IUPAC name of [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium (CID 143765015) is [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium.
What is the SMILES notation for [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium?
The canonical SMILES for [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium is COC(=O)c1ccc(N2CCN(CCN([NH2+]O)C3=C(N)C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium?
The InChIKey is JLXAHQJDERAQLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N5O5/c1-34-24(32)16-6-8-17(9-7-16)28-13-10-27(11-14-28)12-15-29(26-33)21-20(25)22(30)18-4-2-3-5-19(18)23(21)31/h2-9,26,33H,10-15,25H2,1H3/p+1.
What are the key properties of [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium?
[(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium has a molecular weight of 466.52 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-1,4-dioxonaphthalen-2-yl)-[2-[4-(4-methoxycarbonylphenyl)piperazin-1-yl]ethyl]amino]-hydroxyazanium is sourced from PubChem (CID 143765015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).