2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one

C21H27N7O — CID 21054417

IUPAC2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC(C)=CCn1c(N2CCCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21
InChIInChI=1S/C21H27N7O/c1-16(2)7-12-27-19-18(25-21(27)26-11-5-8-22-10-13-26)14-24-28(20(19)29)15-17-6-3-4-9-23-17/h3-4,6-7,9,14,22H,5,8,10-13,15H2,1-2H3
InChIKeyUYEQNOMFPCTECE-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.80
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one

2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one (PubChem CID 21054417) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
PubChem CID21054417
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC(C)=CCn1c(N2CCCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21
InChIInChI=1S/C21H27N7O/c1-16(2)7-12-27-19-18(25-21(27)26-11-5-8-22-10-13-26)14-24-28(20(19)29)15-17-6-3-4-9-23-17/h3-4,6-7,9,14,22H,5,8,10-13,15H2,1-2H3
InChIKeyUYEQNOMFPCTECE-UHFFFAOYSA-N
XLogP1.80
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one (CID 21054417) is 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one is CC(C)=CCn1c(N2CCCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The InChIKey is UYEQNOMFPCTECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-16(2)7-12-27-19-18(25-21(27)26-11-5-8-22-10-13-26)14-24-28(20(19)29)15-17-6-3-4-9-23-17/h3-4,6-7,9,14,22H,5,8,10-13,15H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one has a molecular weight of 393.50 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21054417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).