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

C20H31N5O4 — CID 23138121

IUPACtert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C20H31N5O4/c1-13(22-18(27)29-20(3,4)5)10-17(26)23-8-6-15(7-9-23)24-12-16-11-21-14(2)25(16)19(24)28/h11,13,15H,6-10,12H2,1-5H3,(H,22,27)
InChIKeySRMQLTYCIXOGFJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.27
Rot. Bonds4

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

tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 23138121) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
PubChem CID23138121
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Nametert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C20H31N5O4/c1-13(22-18(27)29-20(3,4)5)10-17(26)23-8-6-15(7-9-23)24-12-16-11-21-14(2)25(16)19(24)28/h11,13,15H,6-10,12H2,1-5H3,(H,22,27)
InChIKeySRMQLTYCIXOGFJ-UHFFFAOYSA-N
XLogP2.27
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
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-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 23138121) is tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate is Cc1ncc2n1C(=O)N(C1CCN(C(=O)CC(C)NC(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is SRMQLTYCIXOGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-13(22-18(27)29-20(3,4)5)10-17(26)23-8-6-15(7-9-23)24-12-16-11-21-14(2)25(16)19(24)28/h11,13,15H,6-10,12H2,1-5H3,(H,22,27).
What are the key properties of tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 405.50 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-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23138121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).