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

C21H33N5O4 — CID 23138213

IUPACtert-butyl N-[3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC1)C2
InChIInChI=1S/C21H33N5O4/c1-13(2)17(23-19(28)30-21(4,5)6)18(27)24-9-7-15(8-10-24)25-12-16-11-22-14(3)26(16)20(25)29/h11,13,15,17H,7-10,12H2,1-6H3,(H,23,28)
InChIKeyLUHVQIPFNYUJIS-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl N-[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-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 23138213) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl N-[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-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID23138213
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Nametert-butyl N-[3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC1)C2
InChIInChI=1S/C21H33N5O4/c1-13(2)17(23-19(28)30-21(4,5)6)18(27)24-9-7-15(8-10-24)25-12-16-11-22-14(3)26(16)20(25)29/h11,13,15,17H,7-10,12H2,1-6H3,(H,23,28)
InChIKeyLUHVQIPFNYUJIS-UHFFFAOYSA-N
XLogP2.52
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.52
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-(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-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 23138213) is tert-butyl N-[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-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-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate is Cc1ncc2n1C(=O)N(C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CC1)C2.
What is the InChIKey of tert-butyl N-[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 LUHVQIPFNYUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-13(2)17(23-19(28)30-21(4,5)6)18(27)24-9-7-15(8-10-24)25-12-16-11-22-14(3)26(16)20(25)29/h11,13,15,17H,7-10,12H2,1-6H3,(H,23,28).
What are the key properties of tert-butyl N-[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-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 419.53 g/mol, XLogP of 2.52, 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-(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 23138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).