(3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone

C16H19N4O3+ — CID 58736224

IUPAC(3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCN(c3cccc[n+]3O)CC2)c1O
InChIInChI=1S/C16H18N4O3/c17-13-5-3-4-12(15(13)21)16(22)19-10-8-18(9-11-19)14-6-1-2-7-20(14)23/h1-7H,8-11,17H2,(H-,21,22,23)/p+1
InChIKeyWTFWMIPGGHBPDB-UHFFFAOYSA-O
MW315.35 g/mol
LogP0.46
Rot. Bonds2

About (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone

(3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone (PubChem CID 58736224) has the molecular formula C16H19N4O3+ and a molecular weight of 315.35 g/mol. Its IUPAC name is (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone
PubChem CID58736224
Molecular FormulaC16H19N4O3+
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name(3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCN(c3cccc[n+]3O)CC2)c1O
InChIInChI=1S/C16H18N4O3/c17-13-5-3-4-12(15(13)21)16(22)19-10-8-18(9-11-19)14-6-1-2-7-20(14)23/h1-7H,8-11,17H2,(H-,21,22,23)/p+1
InChIKeyWTFWMIPGGHBPDB-UHFFFAOYSA-O
XLogP0.46
TPSA93.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone (CID 58736224) is (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone is Nc1cccc(C(=O)N2CCN(c3cccc[n+]3O)CC2)c1O.
What is the InChIKey of (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone?
The InChIKey is WTFWMIPGGHBPDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4O3/c17-13-5-3-4-12(15(13)21)16(22)19-10-8-18(9-11-19)14-6-1-2-7-20(14)23/h1-7H,8-11,17H2,(H-,21,22,23)/p+1.
What are the key properties of (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone?
(3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone has a molecular weight of 315.35 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-hydroxyphenyl)-[4-(1-hydroxypyridin-1-ium-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58736224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).