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

C21H31N5O4 — CID 23138262

IUPACtert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C3CC3)CC1)C2
InChIInChI=1S/C21H31N5O4/c1-13-22-11-16-12-25(20(29)26(13)16)15-7-9-24(10-8-15)18(27)17(14-5-6-14)23-19(28)30-21(2,3)4/h11,14-15,17H,5-10,12H2,1-4H3,(H,23,28)
InChIKeyZTPZSOZYAPSBKQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.27
Rot. Bonds4

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

tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 23138262) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID23138262
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C3CC3)CC1)C2
InChIInChI=1S/C21H31N5O4/c1-13-22-11-16-12-25(20(29)26(13)16)15-7-9-24(10-8-15)18(27)17(14-5-6-14)23-19(28)30-21(2,3)4/h11,14-15,17H,5-10,12H2,1-4H3,(H,23,28)
InChIKeyZTPZSOZYAPSBKQ-UHFFFAOYSA-N
XLogP2.27
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate (CID 23138262) is tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate is Cc1ncc2n1C(=O)N(C1CCN(C(=O)C(NC(=O)OC(C)(C)C)C3CC3)CC1)C2.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ZTPZSOZYAPSBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-13-22-11-16-12-25(20(29)26(13)16)15-7-9-24(10-8-15)18(27)17(14-5-6-14)23-19(28)30-21(2,3)4/h11,14-15,17H,5-10,12H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 23138262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).