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

C21H35N5O4 — CID 68646704

IUPACtert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C21H35N5O4/c1-14(2)17(22-20(29)30-21(3,4)5)19(28)24-9-7-15(8-10-24)26-13-25-12-23(6)11-16(25)18(26)27/h11,14-15,17H,7-10,12-13H2,1-6H3,(H,22,29)
InChIKeyKRYPKBREUXWZTC-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.37
Rot. Bonds4

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

tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 68646704) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID68646704
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nametert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C21H35N5O4/c1-14(2)17(22-20(29)30-21(3,4)5)19(28)24-9-7-15(8-10-24)26-13-25-12-23(6)11-16(25)18(26)27/h11,14-15,17H,7-10,12-13H2,1-6H3,(H,22,29)
InChIKeyKRYPKBREUXWZTC-UHFFFAOYSA-N
XLogP1.37
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 68646704) is tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1.
What is the InChIKey of tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is KRYPKBREUXWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-14(2)17(22-20(29)30-21(3,4)5)19(28)24-9-7-15(8-10-24)26-13-25-12-23(6)11-16(25)18(26)27/h11,14-15,17H,7-10,12-13H2,1-6H3,(H,22,29).
What are the key properties of tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68646704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).