5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one

C17H26N6O — CID 72916924

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one
SMILESCC(C)n1ccnc1Cn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C17H26N6O/c1-14(2)22-8-5-18-16(22)13-23-17(24)11-15(12-19-23)21-7-4-6-20(3)9-10-21/h5,8,11-12,14H,4,6-7,9-10,13H2,1-3H3
InChIKeyJDKYCLOLYFIEBZ-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.21
Rot. Bonds4

About 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one

5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one (PubChem CID 72916924) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one
PubChem CID72916924
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one
SMILESCC(C)n1ccnc1Cn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C17H26N6O/c1-14(2)22-8-5-18-16(22)13-23-17(24)11-15(12-19-23)21-7-4-6-20(3)9-10-21/h5,8,11-12,14H,4,6-7,9-10,13H2,1-3H3
InChIKeyJDKYCLOLYFIEBZ-UHFFFAOYSA-N
XLogP1.21
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one (CID 72916924) is 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one is CC(C)n1ccnc1Cn1ncc(N2CCCN(C)CC2)cc1=O.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one?
The InChIKey is JDKYCLOLYFIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-14(2)22-8-5-18-16(22)13-23-17(24)11-15(12-19-23)21-7-4-6-20(3)9-10-21/h5,8,11-12,14H,4,6-7,9-10,13H2,1-3H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one?
5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one has a molecular weight of 330.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-[(1-propan-2-ylimidazol-2-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 72916924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).