tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate

C22H35N5O5 — CID 23138125

IUPACtert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C22H35N5O5/c1-14-23-12-16-13-26(20(30)27(14)16)15-8-10-25(11-9-15)18(28)17(22(5,6)31-7)24-19(29)32-21(2,3)4/h12,15,17H,8-11,13H2,1-7H3,(H,24,29)
InChIKeyKLKGAJPZVNFLBW-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.28
Rot. Bonds5

About tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 23138125) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID23138125
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Nametert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C22H35N5O5/c1-14-23-12-16-13-26(20(30)27(14)16)15-8-10-25(11-9-15)18(28)17(22(5,6)31-7)24-19(29)32-21(2,3)4/h12,15,17H,8-11,13H2,1-7H3,(H,24,29)
InChIKeyKLKGAJPZVNFLBW-UHFFFAOYSA-N
XLogP2.28
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.28
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-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 23138125) is tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1.
What is the InChIKey of tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is KLKGAJPZVNFLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-14-23-12-16-13-26(20(30)27(14)16)15-8-10-25(11-9-15)18(28)17(22(5,6)31-7)24-19(29)32-21(2,3)4/h12,15,17H,8-11,13H2,1-7H3,(H,24,29).
What are the key properties of tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methoxy-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23138125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).