6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine

C18H18N8O2 — CID 67995533

IUPAC6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C18H18N8O2/c27-26(28)16-4-5-17(20-6-1-8-25-9-7-19-12-25)23-18(16)22-14-3-2-13-11-21-24-15(13)10-14/h2-5,7,9-12H,1,6,8H2,(H,21,24)(H2,20,22,23)
InChIKeyXSSQJQLKQQIBNJ-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.31
Rot. Bonds8

About 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine

6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine (PubChem CID 67995533) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine
PubChem CID67995533
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C18H18N8O2/c27-26(28)16-4-5-17(20-6-1-8-25-9-7-19-12-25)23-18(16)22-14-3-2-13-11-21-24-15(13)10-14/h2-5,7,9-12H,1,6,8H2,(H,21,24)(H2,20,22,23)
InChIKeyXSSQJQLKQQIBNJ-UHFFFAOYSA-N
XLogP3.31
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine (CID 67995533) is 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is XSSQJQLKQQIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2/c27-26(28)16-4-5-17(20-6-1-8-25-9-7-19-12-25)23-18(16)22-14-3-2-13-11-21-24-15(13)10-14/h2-5,7,9-12H,1,6,8H2,(H,21,24)(H2,20,22,23).
What are the key properties of 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 378.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 67995533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).