methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

C20H29N3O5 — CID 164914324

IUPACmethyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(NC(=O)Cn3nc(C(C)C)c(OCC(C)C)cc3=O)(C1)C2
InChIInChI=1S/C20H29N3O5/c1-12(2)8-28-14-6-16(25)23(22-17(14)13(3)4)7-15(24)21-20-9-19(10-20,11-20)18(26)27-5/h6,12-13H,7-11H2,1-5H3,(H,21,24)
InChIKeyGNONECVNIIBTHC-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.61
Rot. Bonds8

About methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 164914324) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID164914324
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namemethyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(NC(=O)Cn3nc(C(C)C)c(OCC(C)C)cc3=O)(C1)C2
InChIInChI=1S/C20H29N3O5/c1-12(2)8-28-14-6-16(25)23(22-17(14)13(3)4)7-15(24)21-20-9-19(10-20,11-20)18(26)27-5/h6,12-13H,7-11H2,1-5H3,(H,21,24)
InChIKeyGNONECVNIIBTHC-UHFFFAOYSA-N
XLogP1.61
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (CID 164914324) is methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(NC(=O)Cn3nc(C(C)C)c(OCC(C)C)cc3=O)(C1)C2.
What is the InChIKey of methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is GNONECVNIIBTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-12(2)8-28-14-6-16(25)23(22-17(14)13(3)4)7-15(24)21-20-9-19(10-20,11-20)18(26)27-5/h6,12-13H,7-11H2,1-5H3,(H,21,24).
What are the key properties of methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 164914324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).