6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide

C19H22N6O5 — CID 67535965

IUPAC6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide
SMILESCOC1CN(c2ccc(-c3cc([N+](=O)[O-])cnc3N3CC(OC)C3)c(C(N)=O)n2)C1
InChIInChI=1S/C19H22N6O5/c1-29-12-7-23(8-12)16-4-3-14(17(22-16)18(20)26)15-5-11(25(27)28)6-21-19(15)24-9-13(10-24)30-2/h3-6,12-13H,7-10H2,1-2H3,(H2,20,26)
InChIKeyJRWYHXIHCCOSDU-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.82
Rot. Bonds7

About 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide

6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 67535965) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide
PubChem CID67535965
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide
SMILESCOC1CN(c2ccc(-c3cc([N+](=O)[O-])cnc3N3CC(OC)C3)c(C(N)=O)n2)C1
InChIInChI=1S/C19H22N6O5/c1-29-12-7-23(8-12)16-4-3-14(17(22-16)18(20)26)15-5-11(25(27)28)6-21-19(15)24-9-13(10-24)30-2/h3-6,12-13H,7-10H2,1-2H3,(H2,20,26)
InChIKeyJRWYHXIHCCOSDU-UHFFFAOYSA-N
XLogP0.82
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide (CID 67535965) is 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide is COC1CN(c2ccc(-c3cc([N+](=O)[O-])cnc3N3CC(OC)C3)c(C(N)=O)n2)C1.
What is the InChIKey of 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is JRWYHXIHCCOSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-29-12-7-23(8-12)16-4-3-14(17(22-16)18(20)26)15-5-11(25(27)28)6-21-19(15)24-9-13(10-24)30-2/h3-6,12-13H,7-10H2,1-2H3,(H2,20,26).
What are the key properties of 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide?
6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyazetidin-1-yl)-3-[2-(3-methoxyazetidin-1-yl)-5-nitro-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 67535965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).