tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate

C22H36N4O5 — CID 164914126

IUPACtert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate
SMILESC=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H36N4O5/c1-14(2)13-30-17-11-19(28)26(25-20(17)15(3)4)12-18(27)23-10-9-16(5)24-21(29)31-22(6,7)8/h11,14-15H,5,9-10,12-13H2,1-4,6-8H3,(H,23,27)(H,24,29)
InChIKeyYJJOBKVRLRSQOG-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.95
Rot. Bonds10

About tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate

tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate (PubChem CID 164914126) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate
PubChem CID164914126
Molecular FormulaC22H36N4O5
Molecular Weight436.55 g/mol
Exact Mass436.27
IUPAC Nametert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate
SMILESC=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H36N4O5/c1-14(2)13-30-17-11-19(28)26(25-20(17)15(3)4)12-18(27)23-10-9-16(5)24-21(29)31-22(6,7)8/h11,14-15H,5,9-10,12-13H2,1-4,6-8H3,(H,23,27)(H,24,29)
InChIKeyYJJOBKVRLRSQOG-UHFFFAOYSA-N
XLogP2.95
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914320
2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(4-piperidin-1-ylbut-1-en-2-yl)acetamide
CID 164914108
N-(3-methylbut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914160
tert-butyl N-[3-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-3-enyl]carbamate
CID 164914191
Methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate
CID 164914241
2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(3-morpholin-4-ylbut-3-enyl)acetamide
CID 164914247
N-(4-aminobut-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate (CID 164914126) is tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate is C=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate?
The InChIKey is YJJOBKVRLRSQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O5/c1-14(2)13-30-17-11-19(28)26(25-20(17)15(3)4)12-18(27)23-10-9-16(5)24-21(29)31-22(6,7)8/h11,14-15H,5,9-10,12-13H2,1-4,6-8H3,(H,23,27)(H,24,29).
What are the key properties of tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate?
tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate has a molecular weight of 436.55 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]but-1-en-2-yl]carbamate is sourced from PubChem (CID 164914126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).