5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one

C23H26N8O2 — CID 168818613

IUPAC5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one
SMILES[C-]#[N+]c1c(N2CCc3c(nnn3Cc3cccnc3CC)C2)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C23H26N8O2/c1-3-17-16(7-6-10-25-17)14-30-19-9-11-29(15-18(19)27-28-30)20-13-26-31(23(32)22(20)24-2)21-8-4-5-12-33-21/h6-7,10,13,21H,3-5,8-9,11-12,14-15H2,1H3
InChIKeyQNSUQFXEXUOQGH-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.65
Rot. Bonds5

About 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one

5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 168818613) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one
PubChem CID168818613
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one
SMILES[C-]#[N+]c1c(N2CCc3c(nnn3Cc3cccnc3CC)C2)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C23H26N8O2/c1-3-17-16(7-6-10-25-17)14-30-19-9-11-29(15-18(19)27-28-30)20-13-26-31(23(32)22(20)24-2)21-8-4-5-12-33-21/h6-7,10,13,21H,3-5,8-9,11-12,14-15H2,1H3
InChIKeyQNSUQFXEXUOQGH-UHFFFAOYSA-N
XLogP2.65
TPSA95.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one (CID 168818613) is 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one is [C-]#[N+]c1c(N2CCc3c(nnn3Cc3cccnc3CC)C2)cnn(C2CCCCO2)c1=O.
What is the InChIKey of 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is QNSUQFXEXUOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-3-17-16(7-6-10-25-17)14-30-19-9-11-29(15-18(19)27-28-30)20-13-26-31(23(32)22(20)24-2)21-8-4-5-12-33-21/h6-7,10,13,21H,3-5,8-9,11-12,14-15H2,1H3.
What are the key properties of 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one?
5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 446.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-ethyl-3-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-4-isocyano-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 168818613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).