6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one

C21H30N4O2 — CID 126862504

IUPAC6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(Cc3noc4c3CCC4)CC2)n1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)19-7-8-20(26)25(22-19)13-15-9-11-24(12-10-15)14-17-16-5-4-6-18(16)27-23-17/h7-8,15H,4-6,9-14H2,1-3H3
InChIKeyQXSOKZHGINKKPF-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.93
Rot. Bonds4

About 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862504) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862504
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(Cc3noc4c3CCC4)CC2)n1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)19-7-8-20(26)25(22-19)13-15-9-11-24(12-10-15)14-17-16-5-4-6-18(16)27-23-17/h7-8,15H,4-6,9-14H2,1-3H3
InChIKeyQXSOKZHGINKKPF-UHFFFAOYSA-N
XLogP2.93
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862504) is 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(Cc3noc4c3CCC4)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is QXSOKZHGINKKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)19-7-8-20(26)25(22-19)13-15-9-11-24(12-10-15)14-17-16-5-4-6-18(16)27-23-17/h7-8,15H,4-6,9-14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 370.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).