6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one

C20H34N4O3 — CID 126914281

IUPAC6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(CC3(O)CCCOC3)CC2)n1
InChIInChI=1S/C20H34N4O3/c1-19(2,3)17-5-6-18(25)24(21-17)13-12-22-8-10-23(11-9-22)15-20(26)7-4-14-27-16-20/h5-6,26H,4,7-16H2,1-3H3
InChIKeyNYLWGVRIRVYDAN-UHFFFAOYSA-N
MW378.52 g/mol
LogP0.70
Rot. Bonds5

About 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914281) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914281
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(CC3(O)CCCOC3)CC2)n1
InChIInChI=1S/C20H34N4O3/c1-19(2,3)17-5-6-18(25)24(21-17)13-12-22-8-10-23(11-9-22)15-20(26)7-4-14-27-16-20/h5-6,26H,4,7-16H2,1-3H3
InChIKeyNYLWGVRIRVYDAN-UHFFFAOYSA-N
XLogP0.70
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914281) is 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(CC3(O)CCCOC3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is NYLWGVRIRVYDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-19(2,3)17-5-6-18(25)24(21-17)13-12-22-8-10-23(11-9-22)15-20(26)7-4-14-27-16-20/h5-6,26H,4,7-16H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 378.52 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).