tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate

C23H30N6O2 — CID 133397117

IUPACtert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N6O2/c1-16-9-8-14-28(18(16)15-24-22(30)31-23(2,3)4)20-13-12-19-25-26-21(29(19)27-20)17-10-6-5-7-11-17/h5-7,10-13,16,18H,8-9,14-15H2,1-4H3,(H,24,30)
InChIKeyWYYLRVGOWXVMJC-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate (PubChem CID 133397117) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate
PubChem CID133397117
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Nametert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N6O2/c1-16-9-8-14-28(18(16)15-24-22(30)31-23(2,3)4)20-13-12-19-25-26-21(29(19)27-20)17-10-6-5-7-11-17/h5-7,10-13,16,18H,8-9,14-15H2,1-4H3,(H,24,30)
InChIKeyWYYLRVGOWXVMJC-UHFFFAOYSA-N
XLogP3.92
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate (CID 133397117) is tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate is CC1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)C1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate?
The InChIKey is WYYLRVGOWXVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16-9-8-14-28(18(16)15-24-22(30)31-23(2,3)4)20-13-12-19-25-26-21(29(19)27-20)17-10-6-5-7-11-17/h5-7,10-13,16,18H,8-9,14-15H2,1-4H3,(H,24,30).
What are the key properties of tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133397117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).