tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate

C18H27N5O2 — CID 51102006

IUPACtert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate
SMILESCc1nnc(N2CCC(CNC(=O)OC(C)(C)C)CC2)c(C#N)c1C
InChIInChI=1S/C18H27N5O2/c1-12-13(2)21-22-16(15(12)10-19)23-8-6-14(7-9-23)11-20-17(24)25-18(3,4)5/h14H,6-9,11H2,1-5H3,(H,20,24)
InChIKeyBAZXXEGWPGBSSF-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 51102006) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate
PubChem CID51102006
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Nametert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate
SMILESCc1nnc(N2CCC(CNC(=O)OC(C)(C)C)CC2)c(C#N)c1C
InChIInChI=1S/C18H27N5O2/c1-12-13(2)21-22-16(15(12)10-19)23-8-6-14(7-9-23)11-20-17(24)25-18(3,4)5/h14H,6-9,11H2,1-5H3,(H,20,24)
InChIKeyBAZXXEGWPGBSSF-UHFFFAOYSA-N
XLogP2.71
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate (CID 51102006) is tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate is Cc1nnc(N2CCC(CNC(=O)OC(C)(C)C)CC2)c(C#N)c1C.
What is the InChIKey of tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is BAZXXEGWPGBSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12-13(2)21-22-16(15(12)10-19)23-8-6-14(7-9-23)11-20-17(24)25-18(3,4)5/h14H,6-9,11H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 345.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 51102006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).