N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid

C20H34N8O7 — CID 160815095

IUPACN-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid
SMILESNCC(CN)(CN)CN.NCCCNC(=O)c1cccc(=O)n1O.O=C(O)c1cccc(=O)n1O
InChIInChI=1S/C9H13N3O3.C6H5NO4.C5H16N4/c10-5-2-6-11-9(14)7-3-1-4-8(13)12(7)15;8-5-3-1-2-4(6(9)10)7(5)11;6-1-5(2-7,3-8)4-9/h1,3-4,15H,2,5-6,10H2,(H,11,14);1-3,11H,(H,9,10);1-4,6-9H2
InChIKeySEUJFGYRXOJPOA-UHFFFAOYSA-N
MW498.54 g/mol
LogP-3.24
Rot. Bonds9

About N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid

N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid (PubChem CID 160815095) has the molecular formula C20H34N8O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid
PubChem CID160815095
Molecular FormulaC20H34N8O7
Molecular Weight498.54 g/mol
Exact Mass498.26
IUPAC NameN-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid
SMILESNCC(CN)(CN)CN.NCCCNC(=O)c1cccc(=O)n1O.O=C(O)c1cccc(=O)n1O
InChIInChI=1S/C9H13N3O3.C6H5NO4.C5H16N4/c10-5-2-6-11-9(14)7-3-1-4-8(13)12(7)15;8-5-3-1-2-4(6(9)10)7(5)11;6-1-5(2-7,3-8)4-9/h1,3-4,15H,2,5-6,10H2,(H,11,14);1-3,11H,(H,9,10);1-4,6-9H2
InChIKeySEUJFGYRXOJPOA-UHFFFAOYSA-N
XLogP-3.24
TPSA280.96 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.54
LogP ≤ 5-3.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid?
The IUPAC name of N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid (CID 160815095) is N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid.
What is the SMILES notation for N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid?
The canonical SMILES for N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid is NCC(CN)(CN)CN.NCCCNC(=O)c1cccc(=O)n1O.O=C(O)c1cccc(=O)n1O.
What is the InChIKey of N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid?
The InChIKey is SEUJFGYRXOJPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.C6H5NO4.C5H16N4/c10-5-2-6-11-9(14)7-3-1-4-8(13)12(7)15;8-5-3-1-2-4(6(9)10)7(5)11;6-1-5(2-7,3-8)4-9/h1,3-4,15H,2,5-6,10H2,(H,11,14);1-3,11H,(H,9,10);1-4,6-9H2.
What are the key properties of N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid?
N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of -3.24, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 160815095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).