methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate

C21H33N3O5 — CID 171417986

IUPACmethyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate
SMILESCOC(=O)CC1(NC(=O)Cn2nc(C(C)C)c(OCC(C)C)cc2=O)CCCC1
InChIInChI=1S/C21H33N3O5/c1-14(2)13-29-16-10-18(26)24(23-20(16)15(3)4)12-17(25)22-21(8-6-7-9-21)11-19(27)28-5/h10,14-15H,6-9,11-13H2,1-5H3,(H,22,25)
InChIKeyQOQYATRZQBJMDV-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.39
Rot. Bonds9

About methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate

methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate (PubChem CID 171417986) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate
PubChem CID171417986
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate
SMILESCOC(=O)CC1(NC(=O)Cn2nc(C(C)C)c(OCC(C)C)cc2=O)CCCC1
InChIInChI=1S/C21H33N3O5/c1-14(2)13-29-16-10-18(26)24(23-20(16)15(3)4)12-17(25)22-21(8-6-7-9-21)11-19(27)28-5/h10,14-15H,6-9,11-13H2,1-5H3,(H,22,25)
InChIKeyQOQYATRZQBJMDV-UHFFFAOYSA-N
XLogP2.39
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate?
The IUPAC name of methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate (CID 171417986) is methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate is COC(=O)CC1(NC(=O)Cn2nc(C(C)C)c(OCC(C)C)cc2=O)CCCC1.
What is the InChIKey of methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate?
The InChIKey is QOQYATRZQBJMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-14(2)13-29-16-10-18(26)24(23-20(16)15(3)4)12-17(25)22-21(8-6-7-9-21)11-19(27)28-5/h10,14-15H,6-9,11-13H2,1-5H3,(H,22,25).
What are the key properties of methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate?
methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate has a molecular weight of 407.51 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]cyclopentyl]acetate is sourced from PubChem (CID 171417986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).